Wall clock time and date at job start Mon Jan 13 2020 18:32:53 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.52995 * 1 3 3 C 1.53000 * 109.47032 * 2 1 4 4 C 1.53001 * 109.47035 * 240.00246 * 2 1 3 5 5 O 1.45204 * 109.47455 * 120.00216 * 2 1 3 6 6 C 1.34639 * 116.99502 * 60.00045 * 5 2 1 7 7 O 1.21504 * 120.00341 * 0.02562 * 6 5 2 8 8 N 1.34779 * 119.99438 * 180.02562 * 6 5 2 9 9 C 1.46500 * 119.99793 * 180.02562 * 8 6 5 10 10 C 1.52997 * 109.47007 * 154.99772 * 9 8 6 11 Xx 1.57000 * 109.47514 * 294.99801 * 10 9 8 12 11 O 1.43473 * 127.55218 * 359.68557 * 11 10 9 13 12 C 1.43958 * 104.84416 * 219.55499 * 12 11 10 14 13 C 1.52995 * 110.52706 * 217.70367 * 13 12 11 15 14 C 1.52998 * 110.31572 * 95.38638 * 13 12 11 16 15 C 1.54229 * 104.73777 * 336.60016 * 13 12 11 17 16 C 1.52997 * 110.38924 * 241.01052 * 16 13 12 18 17 C 1.52995 * 110.48754 * 118.67332 * 16 13 12 19 18 O 1.43470 * 127.55799 * 179.97438 * 11 10 9 20 19 C 1.50701 * 109.47209 * 274.99865 * 9 8 6 21 20 O 1.21294 * 119.99881 * 359.97438 * 20 9 8 22 21 N 1.34776 * 120.00175 * 180.02562 * 20 9 8 23 22 C 1.40016 * 119.99706 * 180.02562 * 22 20 9 24 23 N 1.32507 * 126.60929 * 359.68133 * 23 22 20 25 24 N 1.28933 * 107.59344 * 179.84375 * 24 23 22 26 25 N 1.28753 * 109.00991 * 0.42863 * 25 24 23 27 26 N 1.28929 * 109.01511 * 359.73177 * 26 25 24 28 27 H 1.08995 * 109.47257 * 299.99164 * 1 2 3 29 28 H 1.08998 * 109.47502 * 59.99944 * 1 2 3 30 29 H 1.09005 * 109.46810 * 179.97438 * 1 2 3 31 30 H 1.08997 * 109.47120 * 179.97438 * 3 2 1 32 31 H 1.08998 * 109.47022 * 300.00349 * 3 2 1 33 32 H 1.09004 * 109.47001 * 60.00380 * 3 2 1 34 33 H 1.08991 * 109.47237 * 299.99721 * 4 2 1 35 34 H 1.09000 * 109.47342 * 60.00334 * 4 2 1 36 35 H 1.09009 * 109.46949 * 179.97438 * 4 2 1 37 36 H 0.97004 * 119.99983 * 359.97438 * 8 6 5 38 37 H 1.09002 * 109.47092 * 34.99824 * 9 8 6 39 38 H 1.09000 * 109.47325 * 54.99943 * 10 9 8 40 39 H 1.09008 * 109.47017 * 174.99852 * 10 9 8 41 40 H 1.08999 * 109.46868 * 175.40466 * 14 13 12 42 41 H 1.08999 * 109.47298 * 295.40107 * 14 13 12 43 42 H 1.09001 * 109.47511 * 55.40613 * 14 13 12 44 43 H 1.08996 * 109.47616 * 304.72455 * 15 13 12 45 44 H 1.09005 * 109.46912 * 64.72371 * 15 13 12 46 45 H 1.09001 * 109.47278 * 184.71758 * 15 13 12 47 46 H 1.09001 * 109.47229 * 176.73299 * 17 16 13 48 47 H 1.09001 * 109.47739 * 296.73198 * 17 16 13 49 48 H 1.09001 * 109.47238 * 56.73628 * 17 16 13 50 49 H 1.09005 * 109.47233 * 303.20773 * 18 16 13 51 50 H 1.08999 * 109.47311 * 63.20705 * 18 16 13 52 51 H 1.09001 * 109.47218 * 183.21076 * 18 16 13 53 52 H 0.96995 * 119.99730 * 359.97438 * 22 20 9 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0399 -0.7212 -1.2493 5 8 2.0140 -0.6845 1.1855 6 6 1.6523 -1.9724 1.3382 7 8 0.9517 -2.5097 0.5034 8 7 2.0673 -2.6655 2.4170 9 6 1.6742 -4.0670 2.5829 10 6 2.7028 -4.7849 3.4589 11 8 4.3966 -4.2998 1.4181 12 6 5.2681 -5.2784 0.8222 13 6 6.3608 -4.5933 -0.0009 14 6 4.4651 -6.2405 -0.0555 15 6 5.8878 -6.0313 2.0171 16 6 7.4089 -5.8667 2.0200 17 6 5.5132 -7.5139 1.9685 18 8 5.3122 -5.4047 3.1831 19 6 0.3199 -4.1344 3.2404 20 8 -0.2597 -3.1123 3.5414 21 7 -0.2469 -5.3304 3.4951 22 6 -1.5054 -5.3929 4.1055 23 7 -2.2485 -4.3658 4.4911 24 7 -3.3327 -4.8397 5.0033 25 7 -3.2897 -6.1258 4.9600 26 7 -2.1801 -6.4909 4.4143 27 1 -0.3633 0.5137 0.8900 28 1 -0.3634 0.5138 -0.8899 29 1 -0.3633 -1.0277 -0.0005 30 1 3.1299 1.4425 0.0005 31 1 1.6765 1.9563 -0.8899 32 1 1.6766 1.9563 0.8901 33 1 1.6767 -1.7488 -1.2493 34 1 1.6767 -0.2073 -2.1393 35 1 3.1300 -0.7208 -1.2495 36 1 2.6270 -2.2366 3.0832 37 1 1.6284 -4.5495 1.6065 38 1 2.8133 -4.2500 4.4021 39 1 2.3653 -5.8026 3.6557 40 1 7.0569 -5.3433 -0.3763 41 1 5.9069 -4.0665 -0.8403 42 1 6.8970 -3.8821 0.6274 43 1 3.6659 -6.6894 0.5343 44 1 4.0344 -5.6935 -0.8943 45 1 5.1228 -7.0239 -0.4320 46 1 7.8256 -6.3548 2.9010 47 1 7.8254 -6.3218 1.1214 48 1 7.6596 -4.8060 2.0397 49 1 4.4279 -7.6141 1.9518 50 1 5.9336 -7.9655 1.0699 51 1 5.9112 -8.0183 2.8490 52 1 0.2168 -6.1477 3.2547 There are 73 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 73 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019727557.mol2 53 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:32:53 Heat of formation + Delta-G solvation = 59.990173 kcal Electronic energy + Delta-G solvation = -38820.823154 eV Core-core repulsion = 33707.725491 eV Total energy + Delta-G solvation = -5113.097663 eV No. of doubly occupied orbitals = 73 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 370.219 amu Computer time = 2.59 seconds Orbital eigenvalues (eV) -41.43269 -40.88532 -39.73439 -38.41632 -37.30391 -35.17288 -34.62335 -34.02518 -33.07998 -30.95689 -30.87508 -30.79087 -29.16628 -28.80024 -28.59480 -27.47956 -27.37519 -25.67526 -24.58293 -23.04395 -22.21678 -21.59840 -20.99969 -20.18548 -19.56996 -18.28640 -17.80434 -17.46441 -17.04619 -16.39530 -15.84074 -15.82715 -15.51922 -15.42496 -15.25364 -14.65866 -14.57934 -14.44020 -14.18160 -13.99243 -13.65968 -13.46021 -13.38141 -13.03069 -12.72020 -12.60149 -12.51461 -12.46374 -12.41843 -12.24026 -12.19731 -12.10183 -11.94975 -11.89986 -11.51869 -11.50609 -11.40922 -11.34614 -11.08804 -10.94622 -10.49041 -10.43891 -10.40736 -10.28407 -10.03708 -9.42975 -9.26701 -9.10224 -8.84618 -8.62987 -8.54645 -8.23120 -7.39968 -4.63745 -1.47525 1.91262 2.29452 2.69663 3.10235 3.60921 3.88070 4.19862 4.25877 4.33766 4.41702 4.44116 4.55454 4.66779 4.71812 4.78096 4.86004 4.89765 4.95171 5.01591 5.10511 5.35490 5.38822 5.39626 5.42132 5.48029 5.54992 5.56767 5.59307 5.61779 5.61967 5.71247 5.81801 5.84670 5.85375 5.88914 5.93561 5.93735 6.00226 6.11621 6.19258 6.27546 6.35111 6.39434 6.41074 6.50430 6.73224 7.27233 7.29778 7.50383 7.67684 7.79787 8.12723 8.38828 8.42197 11.07937 Molecular weight = 370.22amu Principal moments of inertia in cm(-1) A = 0.006156 B = 0.004214 C = 0.002702 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 4547.150434 B = 6642.678829 C =10360.921573 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.185 4.185 2 C 0.138 3.862 3 C -0.140 4.140 4 C -0.182 4.182 5 O -0.359 6.359 6 C 0.672 3.328 7 O -0.562 6.562 8 N -0.678 5.678 9 C 0.118 3.882 10 C 0.238 3.762 11 O -0.498 6.498 12 C 0.145 3.855 13 C -0.142 4.142 14 C -0.154 4.154 15 C 0.151 3.849 16 C -0.144 4.144 17 C -0.154 4.154 18 O -0.537 6.537 19 C 0.504 3.496 20 O -0.437 6.437 21 N -0.608 5.608 22 C 0.263 3.737 23 N -0.353 5.353 24 N -0.181 5.181 25 N -0.177 5.177 26 N -0.392 5.392 27 H 0.062 0.938 28 H 0.068 0.932 29 H 0.089 0.911 30 H 0.066 0.934 31 H 0.079 0.921 32 H 0.067 0.933 33 H 0.088 0.912 34 H 0.068 0.932 35 H 0.059 0.941 36 H 0.415 0.585 37 H 0.157 0.843 38 H 0.136 0.864 39 H 0.138 0.862 40 H 0.060 0.940 41 H 0.064 0.936 42 H 0.066 0.934 43 H 0.063 0.937 44 H 0.065 0.935 45 H 0.060 0.940 46 H 0.064 0.936 47 H 0.059 0.941 48 H 0.066 0.934 49 H 0.064 0.936 50 H 0.059 0.941 51 H 0.065 0.935 52 H 0.411 0.589 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.246 3.371 -11.291 23.426 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.242 4.242 2 C 0.101 3.899 3 C -0.197 4.197 4 C -0.239 4.239 5 O -0.274 6.274 6 C 0.426 3.574 7 O -0.451 6.451 8 N -0.337 5.337 9 C 0.008 3.992 10 C 0.196 3.804 11 O -0.433 6.433 12 C 0.084 3.916 13 C -0.200 4.200 14 C -0.212 4.212 15 C 0.091 3.909 16 C -0.202 4.202 17 C -0.211 4.211 18 O -0.473 6.473 19 C 0.281 3.719 20 O -0.303 6.303 21 N -0.260 5.260 22 C -0.105 4.105 23 N -0.221 5.221 24 N -0.174 5.174 25 N -0.169 5.169 26 N -0.262 5.262 27 H 0.081 0.919 28 H 0.087 0.913 29 H 0.108 0.892 30 H 0.085 0.915 31 H 0.098 0.902 32 H 0.086 0.914 33 H 0.107 0.893 34 H 0.087 0.913 35 H 0.078 0.922 36 H 0.251 0.749 37 H 0.174 0.826 38 H 0.154 0.846 39 H 0.156 0.844 40 H 0.079 0.921 41 H 0.082 0.918 42 H 0.085 0.915 43 H 0.082 0.918 44 H 0.083 0.917 45 H 0.079 0.921 46 H 0.083 0.917 47 H 0.078 0.922 48 H 0.085 0.915 49 H 0.083 0.917 50 H 0.078 0.922 51 H 0.084 0.916 52 H 0.246 0.754 Dipole moment (debyes) X Y Z Total from point charges 18.100 4.347 -10.644 21.443 hybrid contribution 1.721 -0.496 -0.702 1.924 sum 19.820 3.851 -11.346 23.160 Atomic orbital electron populations 1.22520 0.93782 1.05409 1.02458 1.22065 0.94475 0.91369 0.81979 1.21852 1.02125 0.92628 1.03093 1.22501 1.01474 1.03560 0.96340 1.86278 1.71407 1.23183 1.46487 1.17663 0.77753 0.80528 0.81428 1.90908 1.40584 1.70304 1.43283 1.43769 1.55176 1.09970 1.24747 1.21715 0.88796 0.83895 1.04780 1.32798 0.57517 1.02841 0.87287 1.95001 1.62476 1.47248 1.38570 1.23245 0.91954 0.90892 0.85555 1.22399 0.98130 1.00448 0.98993 1.22532 1.00194 0.99323 0.99134 1.23183 0.90846 0.89343 0.87572 1.22408 0.93386 1.02901 1.01463 1.22521 1.02524 0.94399 1.01699 1.95034 1.64661 1.65753 1.21808 1.20135 0.85770 0.84757 0.81256 1.90920 1.59768 1.32970 1.46638 1.42071 1.16895 1.07835 1.59235 1.22632 0.90345 0.90231 1.07297 1.75189 1.01465 1.27640 1.17853 1.78110 1.15308 1.04010 1.20008 1.78012 1.12588 1.07628 1.18637 1.74863 1.03841 1.26591 1.20864 0.91930 0.91305 0.89237 0.91529 0.90221 0.91404 0.89337 0.91341 0.92207 0.74856 0.82619 0.84609 0.84426 0.92142 0.91755 0.91493 0.91753 0.91654 0.92122 0.91716 0.92247 0.91510 0.91706 0.92196 0.91650 0.75356 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 23. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C -0.18 -2.47 8.37 37.16 0.31 -2.16 16 2 C 0.14 1.74 1.13 -90.62 -0.10 1.64 16 3 C -0.14 -1.32 8.85 37.16 0.33 -0.99 16 4 C -0.18 -2.18 8.37 37.16 0.31 -1.86 16 5 O -0.36 -5.35 9.94 -40.32 -0.40 -5.75 16 6 C 0.67 10.84 7.89 54.06 0.43 11.26 16 7 O -0.56 -10.19 11.54 -19.27 -0.22 -10.42 16 8 N -0.68 -9.29 4.40 -59.87 -0.26 -9.55 16 9 C 0.12 1.47 2.30 -69.08 -0.16 1.31 16 10 C 0.24 2.17 9.87 37.16 0.37 2.54 16 11 O -0.50 -7.70 13.44 -59.50 -0.80 -8.50 16 12 C 0.14 1.83 1.56 -89.98 -0.14 1.69 16 13 C -0.14 -1.55 7.78 37.16 0.29 -1.26 16 14 C -0.15 -1.63 7.77 37.16 0.29 -1.34 16 15 C 0.15 1.90 1.57 -89.98 -0.14 1.76 16 16 C -0.14 -1.54 7.78 37.16 0.29 -1.25 16 17 C -0.15 -1.55 7.79 37.16 0.29 -1.26 16 18 O -0.54 -8.55 14.24 -59.50 -0.85 -9.39 16 19 C 0.50 8.68 7.16 -10.99 -0.08 8.61 16 20 O -0.44 -9.76 15.08 5.55 0.08 -9.67 16 21 N -0.61 -11.09 5.30 -12.74 -0.07 -11.16 16 22 C 0.26 6.81 8.99 -320.41 -2.88 3.93 16 23 N -0.35 -10.42 10.72 30.09 0.32 -10.09 16 24 N -0.18 -5.56 13.46 60.35 0.81 -4.75 16 25 N -0.18 -5.28 13.46 60.35 0.81 -4.47 16 26 N -0.39 -10.83 12.45 30.09 0.37 -10.45 16 27 H 0.06 0.85 8.14 -51.93 -0.42 0.43 16 28 H 0.07 0.75 8.14 -51.93 -0.42 0.32 16 29 H 0.09 1.48 5.88 -51.93 -0.31 1.18 16 30 H 0.07 0.59 8.14 -51.93 -0.42 0.17 16 31 H 0.08 0.59 8.14 -51.93 -0.42 0.17 16 32 H 0.07 0.64 8.14 -51.93 -0.42 0.21 16 33 H 0.09 1.29 5.88 -51.93 -0.31 0.98 16 34 H 0.07 0.67 8.14 -51.93 -0.42 0.24 16 35 H 0.06 0.69 8.14 -51.92 -0.42 0.26 16 36 H 0.41 4.88 8.71 -40.82 -0.36 4.53 16 37 H 0.16 1.95 7.58 -51.93 -0.39 1.55 16 38 H 0.14 0.94 8.14 -51.93 -0.42 0.52 16 39 H 0.14 0.80 7.43 -51.92 -0.39 0.41 16 40 H 0.06 0.51 6.90 -51.93 -0.36 0.15 16 41 H 0.06 0.70 8.14 -51.93 -0.42 0.28 16 42 H 0.07 0.78 6.72 -51.93 -0.35 0.43 16 43 H 0.06 0.67 6.73 -51.93 -0.35 0.32 16 44 H 0.06 0.72 8.14 -51.93 -0.42 0.29 16 45 H 0.06 0.51 6.91 -51.93 -0.36 0.15 16 46 H 0.06 0.67 8.14 -51.93 -0.42 0.25 16 47 H 0.06 0.49 7.00 -51.93 -0.36 0.12 16 48 H 0.07 0.76 6.60 -51.93 -0.34 0.42 16 49 H 0.06 0.64 6.62 -51.93 -0.34 0.30 16 50 H 0.06 0.48 7.01 -51.93 -0.36 0.12 16 51 H 0.06 0.65 8.14 -51.93 -0.42 0.23 16 52 H 0.41 5.48 8.18 -40.82 -0.33 5.15 16 LS Contribution 417.08 15.07 6.29 6.29 Total: -1.00 -41.65 417.08 -4.50 -46.14 By element: Atomic # 1 Polarization: 29.16 SS G_CDS: -9.98 Total: 19.18 kcal Atomic # 6 Polarization: 23.20 SS G_CDS: -0.60 Total: 22.60 kcal Atomic # 7 Polarization: -52.47 SS G_CDS: 1.99 Total: -50.48 kcal Atomic # 8 Polarization: -41.54 SS G_CDS: -2.19 Total: -43.73 kcal Total LS contribution 6.29 Total: 6.29 kcal Total: -41.65 -4.50 -46.14 kcal The number of atoms in the molecule is 52 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300019727557.mol2 53 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 106.134 kcal (2) G-P(sol) polarization free energy of solvation -41.649 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 64.485 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.495 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.144 kcal (6) G-S(sol) free energy of system = (1) + (5) 59.990 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.59 seconds