Wall clock time and date at job start Tue Jan 14 2020 11:50:43 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 1.53003 * 1 3 3 C 1.53002 * 110.44107 * 2 1 4 4 O 1.44313 * 110.39431 * 122.36618 * 2 1 3 5 Xx 1.43470 * 104.66122 * 142.48108 * 4 2 1 6 5 C 1.56996 * 127.55463 * 140.39110 * 5 4 2 7 6 C 1.53003 * 109.47136 * 179.97438 * 6 5 4 8 7 C 1.53042 * 109.46202 * 175.00253 * 7 6 5 9 8 C 1.53198 * 109.31164 * 181.37245 * 8 7 6 10 9 N 1.46924 * 108.77570 * 305.36048 * 9 8 7 11 10 C 1.34769 * 120.63272 * 233.59032 * 10 9 8 12 11 O 1.21282 * 119.99850 * 359.97438 * 11 10 9 13 12 C 1.50702 * 120.00466 * 180.02562 * 11 10 9 14 13 S 1.81000 * 109.47238 * 179.97438 * 13 11 10 15 14 C 1.76205 * 99.99610 * 179.97438 * 14 13 11 16 15 N 1.30178 * 125.68158 * 359.69519 * 15 14 13 17 16 N 1.40164 * 108.03620 * 179.90772 * 16 15 14 18 17 C 1.34906 * 107.41072 * 0.35379 * 17 16 15 19 18 O 1.21828 * 126.21728 * 179.76746 * 18 17 16 20 19 N 1.34790 * 107.57250 * 359.79108 * 18 17 16 21 20 C 1.46929 * 118.73738 * 53.86360 * 10 9 8 22 21 C 1.53042 * 109.44677 * 295.05990 * 7 6 5 23 22 O 1.43472 * 104.88737 * 320.64885 * 5 4 2 24 23 C 1.43955 * 104.84562 * 39.29890 * 23 5 4 25 24 C 1.53003 * 110.53043 * 217.70041 * 24 23 5 26 25 C 1.52998 * 110.31785 * 95.38882 * 24 23 5 27 26 H 1.09008 * 109.46522 * 299.08808 * 1 2 3 28 27 H 1.08992 * 109.47364 * 59.08245 * 1 2 3 29 28 H 1.08994 * 109.47191 * 179.09242 * 1 2 3 30 29 H 1.08992 * 109.47208 * 180.90824 * 3 2 1 31 30 H 1.09000 * 109.47258 * 300.91713 * 3 2 1 32 31 H 1.09005 * 109.46620 * 60.90948 * 3 2 1 33 32 H 1.09001 * 109.47695 * 60.00059 * 6 5 4 34 33 H 1.08997 * 109.47506 * 299.99625 * 6 5 4 35 34 H 1.08999 * 109.46214 * 55.02384 * 7 6 5 36 35 H 1.08997 * 109.49793 * 61.41645 * 8 7 6 37 36 H 1.09001 * 109.49500 * 301.32000 * 8 7 6 38 37 H 1.09000 * 109.58116 * 185.57274 * 9 8 7 39 38 H 1.09001 * 109.58488 * 65.15167 * 9 8 7 40 39 H 1.09004 * 109.46923 * 59.99646 * 13 11 10 41 40 H 1.09004 * 109.46818 * 300.00196 * 13 11 10 42 41 H 0.97005 * 126.29989 * 180.14532 * 17 16 15 43 42 H 1.09000 * 109.58861 * 65.92317 * 21 10 9 44 43 H 1.08993 * 109.58665 * 186.35225 * 21 10 9 45 44 H 1.08998 * 109.50105 * 298.56792 * 22 7 6 46 45 H 1.08998 * 109.49750 * 58.67136 * 22 7 6 47 46 H 1.09000 * 109.47182 * 175.40432 * 25 24 23 48 47 H 1.08997 * 109.47280 * 295.41164 * 25 24 23 49 48 H 1.09008 * 109.46581 * 55.40550 * 25 24 23 50 49 H 1.09003 * 109.47196 * 304.72065 * 26 24 23 51 50 H 1.09002 * 109.47175 * 64.72002 * 26 24 23 52 51 H 1.09002 * 109.47450 * 184.71884 * 26 24 23 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 2.0644 1.4337 0.0000 4 8 2.0329 -0.7241 1.1425 5 6 4.5598 -1.6305 1.3921 6 6 5.5066 -2.4250 0.4902 7 6 6.8800 -2.5279 1.1576 8 6 7.8347 -3.2942 0.2366 9 7 7.2288 -4.5897 -0.1000 10 6 7.9048 -5.7376 0.1042 11 8 9.0244 -5.7075 0.5696 12 6 7.2700 -7.0586 -0.2467 13 16 8.4195 -8.4021 0.1401 14 6 7.4485 -9.7871 -0.3535 15 7 6.2433 -9.7338 -0.8427 16 7 5.8241 -11.0448 -1.1078 17 6 6.8284 -11.8703 -0.7474 18 8 6.8252 -13.0859 -0.8285 19 7 7.8358 -11.1061 -0.2806 20 6 5.8744 -4.6096 -0.6691 21 6 4.9395 -3.8288 0.2672 22 8 2.8274 -1.8603 -0.6609 23 6 2.0673 -0.7737 -1.2212 24 6 0.9088 -1.3085 -2.0655 25 6 2.9708 0.1260 -2.0670 26 1 -0.3633 0.4997 0.8981 27 1 -0.3634 0.5280 -0.8816 28 1 -0.3633 -1.0275 -0.0163 29 1 3.1540 1.4153 -0.0163 30 1 1.6965 1.9586 -0.8816 31 1 1.7230 1.9486 0.8981 32 1 4.3907 -2.1826 2.3166 33 1 5.0045 -0.6626 1.6232 34 1 5.6061 -1.9169 -0.4690 35 1 6.7851 -3.0577 2.1054 36 1 7.2729 -1.5272 1.3374 37 1 8.7837 -3.4563 0.7476 38 1 8.0016 -2.7208 -0.6752 39 1 7.0346 -7.0773 -1.3109 40 1 6.3540 -7.1862 0.3303 41 1 4.9681 -11.3100 -1.4791 42 1 5.8847 -4.1414 -1.6533 43 1 5.5297 -5.6400 -0.7559 44 1 4.8630 -4.3465 1.2234 45 1 3.9514 -3.7542 -0.1868 46 1 0.2980 -0.4755 -2.4135 47 1 1.3048 -1.8520 -2.9232 48 1 0.2980 -1.9791 -1.4609 49 1 3.8125 0.4658 -1.4636 50 1 3.3417 -0.4350 -2.9248 51 1 2.4018 0.9881 -2.4151 There are 70 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 70 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300024357213.mol2 52 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:50:43 Heat of formation + Delta-G solvation = 57.401498 kcal Electronic energy + Delta-G solvation = -33918.403041 eV Core-core repulsion = 29215.653245 eV Total energy + Delta-G solvation = -4702.749797 eV No. of doubly occupied orbitals = 70 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 370.186 amu Computer time = 9.22 seconds Orbital eigenvalues (eV) -40.51323 -39.32763 -38.49919 -38.10103 -34.88649 -34.43866 -33.13996 -32.01874 -30.93629 -30.09789 -29.97345 -29.29344 -28.88172 -28.24899 -27.60955 -25.79691 -23.90366 -23.58070 -22.31440 -21.39436 -21.08613 -19.60578 -19.13904 -17.90156 -17.38462 -16.62926 -15.96307 -15.93263 -15.90979 -15.55518 -15.53521 -15.05484 -14.74553 -14.65650 -14.52774 -14.26650 -13.95611 -13.64786 -13.59642 -13.51934 -13.26176 -13.16173 -12.88919 -12.81793 -12.59019 -12.49412 -12.40043 -12.31653 -12.23033 -11.91998 -11.81475 -11.62864 -11.48968 -11.35335 -11.29724 -11.13374 -11.10884 -11.05304 -10.77760 -10.04308 -9.89163 -9.20771 -9.03874 -8.90540 -8.69175 -8.33975 -8.33373 -7.86348 -6.93050 -6.24118 -4.75799 -1.52949 1.88837 2.45867 2.77882 2.91157 3.42787 3.69305 3.69739 3.83283 4.03826 4.25695 4.35288 4.43240 4.47569 4.64900 4.67536 4.73425 4.77727 4.80840 4.87228 4.91408 4.96355 4.98961 5.12594 5.22832 5.24600 5.24739 5.29724 5.31270 5.32284 5.33503 5.38683 5.43882 5.46642 5.49873 5.58940 5.66751 5.69553 5.70102 5.78588 5.81106 5.90126 6.07822 6.16485 6.29323 6.72322 6.99426 7.03135 7.25219 7.60539 7.94779 8.16375 8.52719 9.99648 10.30267 Molecular weight = 370.19amu Principal moments of inertia in cm(-1) A = 0.012705 B = 0.001983 C = 0.001788 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2203.302861 B =14116.009102 C =15657.882227 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C 0.151 3.849 3 C -0.152 4.152 4 O -0.558 6.558 5 C 0.297 3.703 6 C -0.135 4.135 7 C -0.118 4.118 8 C 0.121 3.879 9 N -0.617 5.617 10 C 0.540 3.460 11 O -0.521 6.521 12 C -0.152 4.152 13 S 0.056 5.944 14 C 0.201 3.799 15 N -0.396 5.396 16 N -0.584 5.584 17 C 0.579 3.421 18 O -0.647 6.647 19 N -0.651 5.651 20 C 0.105 3.895 21 C -0.135 4.135 22 O -0.534 6.534 23 C 0.149 3.851 24 C -0.146 4.146 25 C -0.152 4.152 26 H 0.062 0.938 27 H 0.057 0.943 28 H 0.066 0.934 29 H 0.059 0.941 30 H 0.058 0.942 31 H 0.061 0.939 32 H 0.127 0.873 33 H 0.123 0.877 34 H 0.116 0.884 35 H 0.084 0.916 36 H 0.089 0.911 37 H 0.107 0.893 38 H 0.074 0.926 39 H 0.117 0.883 40 H 0.117 0.883 41 H 0.403 0.597 42 H 0.076 0.924 43 H 0.098 0.902 44 H 0.073 0.927 45 H 0.111 0.889 46 H 0.057 0.943 47 H 0.063 0.937 48 H 0.066 0.934 49 H 0.058 0.942 50 H 0.063 0.937 51 H 0.058 0.942 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.149 34.989 1.108 35.729 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 -0.203 4.203 2 C 0.092 3.908 3 C -0.209 4.209 4 O -0.495 6.495 5 C 0.257 3.743 6 C -0.154 4.154 7 C -0.156 4.156 8 C -0.002 4.002 9 N -0.352 5.352 10 C 0.328 3.672 11 O -0.396 6.396 12 C -0.303 4.303 13 S 0.281 5.719 14 C -0.192 4.192 15 N -0.240 5.240 16 N -0.334 5.334 17 C 0.272 3.728 18 O -0.531 6.531 19 N -0.425 5.425 20 C -0.017 4.017 21 C -0.172 4.172 22 O -0.471 6.471 23 C 0.089 3.911 24 C -0.203 4.203 25 C -0.210 4.210 26 H 0.080 0.920 27 H 0.076 0.924 28 H 0.085 0.915 29 H 0.078 0.922 30 H 0.077 0.923 31 H 0.080 0.920 32 H 0.145 0.855 33 H 0.141 0.859 34 H 0.134 0.866 35 H 0.102 0.898 36 H 0.108 0.892 37 H 0.125 0.875 38 H 0.093 0.907 39 H 0.135 0.865 40 H 0.135 0.865 41 H 0.244 0.756 42 H 0.094 0.906 43 H 0.116 0.884 44 H 0.091 0.909 45 H 0.129 0.871 46 H 0.076 0.924 47 H 0.082 0.918 48 H 0.085 0.915 49 H 0.077 0.923 50 H 0.081 0.919 51 H 0.077 0.923 Dipole moment (debyes) X Y Z Total from point charges -5.090 34.119 2.203 34.567 hybrid contribution -2.864 -0.121 -1.346 3.167 sum -7.954 33.998 0.857 34.927 Atomic orbital electron populations 1.22412 0.93926 1.02705 1.01273 1.23050 0.91446 0.88612 0.87697 1.22507 1.01637 0.95269 1.01526 1.94987 1.72049 1.58781 1.23677 1.32303 0.54137 1.01505 0.86345 1.22306 0.91880 0.98731 1.02441 1.22155 0.90674 1.02376 1.00406 1.21501 0.96647 0.83221 0.98853 1.48076 1.17107 1.05546 1.64508 1.19955 0.85456 0.84618 0.77189 1.90730 1.18578 1.86615 1.43680 1.23562 1.04497 0.94708 1.07568 1.85649 1.16610 0.89161 1.80526 1.25919 0.94566 0.98123 1.00590 1.76848 1.13830 1.01160 1.32191 1.48605 1.18166 1.04501 1.62079 1.19515 0.82348 0.87997 0.82982 1.90704 1.83254 1.10599 1.68528 1.74365 1.28382 0.97502 1.42269 1.21940 0.80379 1.02876 0.96549 1.22188 1.01151 0.92386 1.01525 1.94880 1.70423 1.39509 1.42288 1.23057 0.92162 0.90487 0.85363 1.22424 0.98000 1.00922 0.98931 1.22517 0.99662 0.99591 0.99210 0.91969 0.92372 0.91507 0.92205 0.92308 0.91969 0.85527 0.85867 0.86607 0.89770 0.89243 0.87509 0.90729 0.86509 0.86488 0.75602 0.90569 0.88351 0.90879 0.87053 0.92361 0.91779 0.91527 0.92276 0.91852 0.92349 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 90. 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 -0.15 -1.42 7.79 37.16 0.29 -1.13 16 2 C 0.15 1.66 1.57 -89.97 -0.14 1.52 16 3 C -0.15 -1.24 7.79 37.16 0.29 -0.95 16 4 O -0.56 -7.91 14.24 -59.50 -0.85 -8.75 16 5 C 0.30 0.93 9.74 37.16 0.36 1.29 16 6 C -0.14 -0.47 2.10 -90.58 -0.19 -0.66 16 7 C -0.12 -0.29 5.36 -26.61 -0.14 -0.43 16 8 C 0.12 0.71 6.43 -3.71 -0.02 0.69 16 9 N -0.62 -5.55 2.97 -172.50 -0.51 -6.06 16 10 C 0.54 7.25 7.72 -10.99 -0.08 7.16 16 11 O -0.52 -8.58 15.27 5.56 0.08 -8.49 16 12 C -0.15 -2.33 4.02 36.01 0.14 -2.19 16 13 S 0.06 1.16 21.45 -107.50 -2.31 -1.14 16 14 C 0.20 5.37 8.33 -88.20 -0.73 4.63 16 15 N -0.40 -10.27 11.98 30.72 0.37 -9.90 16 16 N -0.58 -16.07 7.39 27.70 0.20 -15.86 16 17 C 0.58 18.62 9.41 -86.79 -0.82 17.81 16 18 O -0.65 -22.45 18.06 5.07 0.09 -22.36 16 19 N -0.65 -20.48 11.63 -16.34 -0.19 -20.67 16 20 C 0.11 0.81 6.37 -3.48 -0.02 0.78 16 21 C -0.13 -0.86 5.30 -26.38 -0.14 -1.00 16 22 O -0.53 -6.82 11.82 -59.50 -0.70 -7.53 16 23 C 0.15 1.59 1.56 -89.98 -0.14 1.45 16 24 C -0.15 -1.41 7.78 37.16 0.29 -1.12 16 25 C -0.15 -1.22 7.77 37.16 0.29 -0.93 16 26 H 0.06 0.59 8.14 -51.92 -0.42 0.17 16 27 H 0.06 0.43 7.00 -51.93 -0.36 0.07 16 28 H 0.07 0.72 6.60 -51.93 -0.34 0.38 16 29 H 0.06 0.44 6.61 -51.93 -0.34 0.10 16 30 H 0.06 0.38 7.00 -51.93 -0.36 0.01 16 31 H 0.06 0.50 8.14 -51.93 -0.42 0.08 16 32 H 0.13 0.16 8.14 -51.93 -0.42 -0.26 16 33 H 0.12 -0.06 8.14 -51.93 -0.42 -0.48 16 34 H 0.12 0.44 8.14 -51.93 -0.42 0.02 16 35 H 0.08 0.23 8.14 -51.93 -0.42 -0.19 16 36 H 0.09 -0.02 8.14 -51.93 -0.42 -0.44 16 37 H 0.11 0.79 7.01 -51.93 -0.36 0.43 16 38 H 0.07 0.35 8.14 -51.93 -0.42 -0.07 16 39 H 0.12 1.73 7.93 -51.91 -0.41 1.32 16 40 H 0.12 1.72 7.70 -51.92 -0.40 1.32 16 41 H 0.40 9.65 8.96 -182.54 -1.64 8.01 16 42 H 0.08 0.53 8.14 -51.93 -0.42 0.11 16 43 H 0.10 0.86 5.93 -51.93 -0.31 0.55 16 44 H 0.07 0.47 8.14 -51.93 -0.42 0.04 16 45 H 0.11 1.00 6.25 -51.93 -0.32 0.67 16 46 H 0.06 0.44 6.90 -51.93 -0.36 0.08 16 47 H 0.06 0.61 8.14 -51.93 -0.42 0.19 16 48 H 0.07 0.73 6.72 -51.92 -0.35 0.38 16 49 H 0.06 0.43 6.72 -51.93 -0.35 0.09 16 50 H 0.06 0.51 8.14 -51.93 -0.42 0.08 16 51 H 0.06 0.38 6.90 -51.93 -0.36 0.02 16 LS Contribution 409.80 15.07 6.18 6.18 Total: -1.00 -45.24 409.80 -9.75 -54.99 By element: Atomic # 1 Polarization: 24.01 SS G_CDS: -11.35 Total: 12.67 kcal Atomic # 6 Polarization: 27.71 SS G_CDS: -0.77 Total: 26.93 kcal Atomic # 7 Polarization: -52.36 SS G_CDS: -0.13 Total: -52.49 kcal Atomic # 8 Polarization: -45.76 SS G_CDS: -1.37 Total: -47.13 kcal Atomic # 16 Polarization: 1.16 SS G_CDS: -2.31 Total: -1.14 kcal Total LS contribution 6.18 Total: 6.18 kcal Total: -45.24 -9.75 -54.99 kcal The number of atoms in the molecule is 51 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. REAL300024357213.mol2 52 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 112.392 kcal (2) G-P(sol) polarization free energy of solvation -45.238 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 67.154 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.753 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.991 kcal (6) G-S(sol) free energy of system = (1) + (5) 57.401 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.22 seconds