Wall clock time and date at job start Mon Jan 13 2020 22:47:08 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 O 2 2 C 1.21927 * 1 3 3 O 1.21923 * 120.00429 * 2 1 4 4 C 1.50703 * 119.99942 * 179.97438 * 2 1 3 5 5 O 1.42902 * 109.47095 * 0.02562 * 4 2 1 6 6 C 1.35707 * 117.00199 * 179.97438 * 5 4 2 7 7 C 1.38998 * 119.91287 * 180.02562 * 6 5 4 8 8 C 1.37700 * 120.08706 * 180.27402 * 7 6 5 9 9 C 1.39733 * 119.91369 * 359.47652 * 8 7 6 10 10 C 1.47600 * 120.09237 * 180.24808 * 9 8 7 11 11 O 1.21582 * 119.99787 * 352.33448 * 10 9 8 12 12 N 1.34772 * 120.00074 * 172.33003 * 10 9 8 13 13 C 1.47129 * 125.59219 * 5.38020 * 12 10 9 14 14 C 1.54587 * 107.35958 * 180.89930 * 13 12 10 15 15 C 1.53750 * 102.74961 * 20.84240 * 14 13 12 16 16 C 1.52308 * 116.27005 * 197.34246 * 15 14 13 17 17 C 1.54051 * 86.61539 * 216.60795 * 16 15 14 18 18 C 1.53003 * 113.63938 * 138.95532 * 17 16 15 19 Xx 1.56998 * 109.46928 * 87.16188 * 18 17 16 20 19 O 1.41995 * 120.00184 * 0.02562 * 19 18 17 21 20 O 1.42006 * 119.99621 * 180.02562 * 19 18 17 22 21 C 1.52316 * 116.25592 * 94.99942 * 15 14 13 23 22 C 1.47704 * 125.59084 * 185.07099 * 12 10 9 24 23 C 1.39742 * 119.82350 * 0.49883 * 9 8 7 25 24 C 1.37702 * 119.90572 * 359.75061 * 24 9 8 26 25 H 1.08999 * 109.47244 * 240.00933 * 4 2 1 27 26 H 1.08993 * 109.46966 * 120.00320 * 4 2 1 28 27 H 1.07999 * 119.95237 * 359.97438 * 7 6 5 29 28 H 1.08003 * 120.04269 * 179.71913 * 8 7 6 30 29 H 1.09003 * 109.86733 * 300.34019 * 13 12 10 31 30 H 1.08999 * 109.86765 * 61.45629 * 13 12 10 32 31 H 1.08997 * 110.76031 * 139.15546 * 14 13 12 33 32 H 1.09001 * 110.75498 * 262.35145 * 14 13 12 34 33 H 1.09008 * 113.68525 * 331.03825 * 16 15 14 35 34 H 1.08998 * 113.68769 * 102.17509 * 16 15 14 36 35 H 1.09000 * 113.56935 * 269.70049 * 17 16 15 37 36 H 1.08991 * 109.47202 * 207.16703 * 18 17 16 38 37 H 1.09007 * 109.46691 * 327.16482 * 18 17 16 39 38 H 0.96705 * 113.99907 * 179.97438 * 20 19 18 40 39 H 0.96700 * 113.99938 * 180.02562 * 21 19 18 41 40 H 1.08998 * 113.68994 * 257.83189 * 22 15 14 42 41 H 1.09003 * 113.68898 * 28.97794 * 22 15 14 43 42 H 1.09005 * 110.40096 * 276.27292 * 23 12 10 44 43 H 1.09000 * 110.40096 * 38.67397 * 23 12 10 45 44 H 1.07997 * 120.04539 * 179.73178 * 24 9 8 46 45 H 1.08002 * 119.95437 * 179.97438 * 25 24 9 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2193 0.0000 0.0000 3 8 1.8290 1.0558 0.0000 4 6 1.9728 -1.3051 0.0006 5 8 1.0441 -2.3913 0.0005 6 6 1.5628 -3.6453 0.0004 7 6 0.7143 -4.7463 -0.0002 8 6 1.2367 -6.0204 0.0054 9 6 2.6217 -6.2057 0.0007 10 6 3.1858 -7.5696 0.0012 11 8 2.4544 -8.5300 0.1461 12 7 4.5117 -7.7505 -0.1591 13 6 5.5192 -6.6808 -0.2320 14 6 6.8942 -7.3557 -0.4412 15 6 6.5130 -8.7355 -1.0023 16 6 7.5921 -9.8088 -0.9432 17 6 7.0532 -10.2962 -2.3016 18 6 8.1513 -10.6929 -3.2906 19 8 7.8852 -12.9568 -2.0600 20 8 9.5434 -12.7994 -3.8697 21 6 6.5140 -8.8697 -2.5195 22 6 5.1924 -9.0554 -0.2839 23 6 3.4713 -5.0962 0.0009 24 6 2.9410 -3.8254 0.0004 25 1 2.5993 -1.3626 0.8907 26 1 2.5994 -1.3632 -0.8893 27 1 -0.3560 -4.6023 -0.0003 28 1 0.5768 -6.8753 0.0095 29 1 5.2989 -6.0210 -1.0712 30 1 5.5235 -6.1119 0.6977 31 1 7.4928 -6.7979 -1.1613 32 1 7.4244 -7.4539 0.5060 33 1 8.6066 -9.4129 -0.9910 34 1 7.4528 -10.5257 -0.1340 35 1 6.2702 -11.0496 -2.2150 36 1 7.7881 -10.5592 -4.3095 37 1 9.0276 -10.0643 -3.1318 38 1 8.1906 -13.8722 -1.9972 39 1 9.7124 -13.7277 -3.6582 40 1 5.5185 -8.8407 -2.9624 41 1 7.2207 -8.2057 -3.0174 42 1 5.3863 -9.4786 0.7018 43 1 4.5921 -9.7415 -0.8813 44 1 4.5423 -5.2353 0.0016 45 1 3.5969 -2.9674 0.0010 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850858.mol2 46 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 22:47:08 Heat of formation + Delta-G solvation = -39.483755 kcal Electronic energy + Delta-G solvation = -30327.408622 eV Core-core repulsion = 25739.680622 eV Total energy + Delta-G solvation = -4587.728000 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 335.164 amu Computer time = 2.22 seconds Orbital eigenvalues (eV) -41.73367 -40.19916 -39.16142 -37.36074 -36.72462 -36.29335 -32.44652 -32.22685 -31.89242 -31.37524 -31.19212 -30.28785 -29.80958 -27.63638 -26.93646 -26.62665 -24.79696 -22.56418 -22.39235 -21.47141 -20.17197 -19.44933 -18.23740 -17.68390 -17.47509 -16.79040 -16.49414 -16.05111 -15.49763 -15.45708 -15.18345 -14.95212 -14.70793 -14.60352 -14.40978 -14.10297 -13.95993 -13.87216 -13.62310 -13.44561 -13.30653 -13.21205 -13.11201 -12.99519 -12.72973 -12.49958 -12.14978 -11.98945 -11.95775 -11.87648 -11.54764 -11.20295 -11.13509 -10.44964 -10.41918 -10.11711 -10.07039 -10.02507 -9.13303 -9.00289 -8.96434 -7.98937 -7.89857 -7.76062 -7.38627 -5.37695 -1.76552 0.99771 1.40405 2.54539 2.79432 3.04097 3.18144 3.30408 3.53338 3.58434 3.67070 3.75534 3.89230 3.94298 4.10106 4.35849 4.43562 4.54368 4.59345 4.70016 4.77242 4.84888 4.95852 4.96831 5.06082 5.12717 5.13525 5.18688 5.22842 5.27086 5.29344 5.38878 5.44973 5.48072 5.66732 5.80170 5.86182 6.01956 6.19075 6.31095 6.35934 6.38865 6.49819 6.80281 7.14458 7.44880 7.63065 7.85460 7.96246 10.24209 10.65993 Molecular weight = 335.16amu Principal moments of inertia in cm(-1) A = 0.022978 B = 0.002119 C = 0.002010 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1218.279284 B =13210.773364 C =13924.255593 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.500 3.500 3 O -0.685 6.685 4 C -0.010 4.010 5 O -0.274 6.274 6 C 0.172 3.828 7 C -0.171 4.171 8 C -0.017 4.017 9 C -0.200 4.200 10 C 0.586 3.414 11 O -0.542 6.542 12 N -0.620 5.620 13 C 0.089 3.911 14 C -0.120 4.120 15 C -0.095 4.095 16 C -0.111 4.111 17 C -0.170 4.170 18 C 0.386 3.614 19 O -0.711 6.711 20 O -0.737 6.737 21 C -0.089 4.089 22 C 0.132 3.868 23 C -0.079 4.079 24 C -0.229 4.229 25 H 0.063 0.937 26 H 0.063 0.937 27 H 0.138 0.862 28 H 0.137 0.863 29 H 0.084 0.916 30 H 0.083 0.917 31 H 0.089 0.911 32 H 0.088 0.912 33 H 0.099 0.901 34 H 0.093 0.907 35 H 0.146 0.854 36 H 0.137 0.863 37 H 0.138 0.862 38 H 0.327 0.673 39 H 0.327 0.673 40 H 0.100 0.900 41 H 0.103 0.897 42 H 0.078 0.922 43 H 0.083 0.917 44 H 0.155 0.845 45 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.083 -21.725 -4.271 28.586 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 O -0.582 6.582 2 C 0.334 3.666 3 O -0.602 6.602 4 C -0.087 4.087 5 O -0.184 6.184 6 C 0.123 3.877 7 C -0.189 4.189 8 C -0.036 4.036 9 C -0.203 4.203 10 C 0.378 3.622 11 O -0.420 6.420 12 N -0.355 5.355 13 C -0.034 4.034 14 C -0.157 4.157 15 C -0.096 4.096 16 C -0.149 4.149 17 C -0.188 4.188 18 C 0.343 3.657 19 O -0.541 6.541 20 O -0.568 6.568 21 C -0.127 4.127 22 C 0.010 3.990 23 C -0.097 4.097 24 C -0.248 4.248 25 H 0.081 0.919 26 H 0.081 0.919 27 H 0.156 0.844 28 H 0.155 0.845 29 H 0.102 0.898 30 H 0.101 0.899 31 H 0.108 0.892 32 H 0.107 0.893 33 H 0.117 0.883 34 H 0.111 0.889 35 H 0.163 0.837 36 H 0.155 0.845 37 H 0.156 0.844 38 H 0.161 0.839 39 H 0.161 0.839 40 H 0.118 0.882 41 H 0.121 0.879 42 H 0.096 0.904 43 H 0.101 0.899 44 H 0.172 0.828 45 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges 16.771 -20.285 -4.394 26.684 hybrid contribution 1.032 -1.924 0.224 2.195 sum 17.803 -22.209 -4.170 28.768 Atomic orbital electron populations 1.90683 1.17385 1.89829 1.60332 1.17899 0.86713 0.84803 0.77230 1.90721 1.74145 1.31756 1.63611 1.24637 0.94461 0.89306 1.00328 1.86367 1.36249 1.10962 1.84860 1.19846 0.92001 0.86802 0.89095 1.20471 1.00475 0.89836 1.08164 1.20962 0.93558 0.96548 0.92521 1.19447 0.94386 0.91768 1.14704 1.17966 0.79665 0.89112 0.75411 1.90774 1.58301 1.42681 1.50239 1.48330 1.05785 1.07348 1.74023 1.22644 0.87444 0.90914 1.02373 1.22578 0.96445 0.94059 1.02664 1.21909 0.96527 0.96662 0.94523 1.22919 0.98181 0.96862 0.96889 1.24132 0.99520 0.97639 0.97513 1.31955 0.97687 0.35302 1.00738 1.93446 1.65440 1.28945 1.66232 1.93411 1.69408 1.28263 1.65679 1.23063 1.03051 0.89458 0.97088 1.21800 0.90537 0.86184 1.00505 1.22350 1.01443 0.91400 0.94466 1.21349 0.94445 0.98459 1.10548 0.91892 0.91920 0.84386 0.84513 0.89815 0.89917 0.89234 0.89329 0.88283 0.88862 0.83671 0.84493 0.84398 0.83910 0.83882 0.88156 0.87903 0.90410 0.89891 0.82789 0.84802 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 O -0.67 -23.81 17.40 -26.63 -0.46 -24.27 16 2 C 0.50 16.14 8.13 36.01 0.29 16.43 16 3 O -0.69 -23.78 18.00 -20.23 -0.36 -24.15 16 4 C -0.01 -0.24 5.29 36.01 0.19 -0.05 16 5 O -0.27 -6.44 9.66 -38.67 -0.37 -6.82 16 6 C 0.17 3.16 6.70 -39.02 -0.26 2.90 16 7 C -0.17 -2.77 9.97 -39.50 -0.39 -3.16 16 8 C -0.02 -0.24 9.58 -39.22 -0.38 -0.62 16 9 C -0.20 -2.67 5.87 -104.96 -0.62 -3.29 16 10 C 0.59 7.49 7.80 -12.44 -0.10 7.39 16 11 O -0.54 -8.68 16.68 5.29 0.09 -8.60 16 12 N -0.62 -5.29 3.34 -176.38 -0.59 -5.88 16 13 C 0.09 0.46 4.88 -2.87 -0.01 0.45 16 14 C -0.12 -0.25 6.34 -25.51 -0.16 -0.41 16 15 C -0.10 -0.23 0.93 -154.50 -0.14 -0.37 16 16 C -0.11 -0.22 7.00 -26.54 -0.19 -0.41 16 17 C -0.17 -0.29 3.22 -89.56 -0.29 -0.58 16 18 C 0.39 0.58 9.53 37.16 0.35 0.93 16 19 O -0.71 -9.18 16.53 -57.73 -0.95 -10.14 16 20 O -0.74 -10.47 17.78 -57.73 -1.03 -11.49 16 21 C -0.09 -0.03 6.96 -26.53 -0.18 -0.22 16 22 C 0.13 0.84 6.16 -3.02 -0.02 0.82 16 23 C -0.08 -0.95 8.58 -39.22 -0.34 -1.29 16 24 C -0.23 -3.45 9.01 -39.50 -0.36 -3.81 16 25 H 0.06 1.37 7.65 -51.93 -0.40 0.97 16 26 H 0.06 1.35 7.65 -51.93 -0.40 0.95 16 27 H 0.14 2.13 8.06 -52.49 -0.42 1.71 16 28 H 0.14 1.83 7.66 -52.48 -0.40 1.43 16 29 H 0.08 0.42 6.66 -51.93 -0.35 0.07 16 30 H 0.08 0.44 6.80 -51.93 -0.35 0.09 16 31 H 0.09 0.02 7.99 -51.93 -0.42 -0.40 16 32 H 0.09 0.17 8.14 -51.93 -0.42 -0.26 16 33 H 0.10 0.01 7.90 -51.92 -0.41 -0.40 16 34 H 0.09 0.38 8.12 -51.93 -0.42 -0.04 16 35 H 0.15 0.60 7.73 -51.93 -0.40 0.20 16 36 H 0.14 -0.25 8.14 -51.93 -0.42 -0.67 16 37 H 0.14 -0.29 7.85 -51.93 -0.41 -0.70 16 38 H 0.33 3.88 8.90 45.56 0.41 4.29 16 39 H 0.33 4.11 8.90 45.56 0.41 4.51 16 40 H 0.10 0.14 8.13 -51.93 -0.42 -0.28 16 41 H 0.10 -0.24 8.01 -51.93 -0.42 -0.66 16 42 H 0.08 0.52 8.14 -51.93 -0.42 0.10 16 43 H 0.08 0.61 8.05 -51.93 -0.42 0.19 16 44 H 0.16 1.28 2.75 -58.17 -0.16 1.12 16 45 H 0.13 1.90 6.28 -52.49 -0.33 1.57 16 LS Contribution 374.88 15.07 5.65 5.65 Total: -1.00 -49.96 374.88 -7.21 -57.17 By element: Atomic # 1 Polarization: 20.38 SS G_CDS: -6.58 Total: 13.81 kcal Atomic # 6 Polarization: 17.32 SS G_CDS: -2.60 Total: 14.72 kcal Atomic # 7 Polarization: -5.29 SS G_CDS: -0.59 Total: -5.88 kcal Atomic # 8 Polarization: -82.37 SS G_CDS: -3.09 Total: -85.46 kcal Total LS contribution 5.65 Total: 5.65 kcal Total: -49.96 -7.21 -57.17 kcal The number of atoms in the molecule is 45 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. REAL300009850858.mol2 46 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 17.681 kcal (2) G-P(sol) polarization free energy of solvation -49.960 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -32.278 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.205 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.165 kcal (6) G-S(sol) free energy of system = (1) + (5) -39.484 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.22 seconds