Wall clock time and date at job start Wed Jan 15 2020 11:41:26 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.53006 * 1 3 3 C 1.52999 * 109.46623 * 2 1 4 4 C 1.52997 * 109.47127 * 119.99936 * 2 1 3 5 5 H 1.08996 * 109.46952 * 300.00302 * 4 2 1 6 6 N 1.46500 * 109.47007 * 60.00219 * 4 2 1 7 7 S 1.65597 * 120.00032 * 214.99761 * 6 4 2 8 8 O 1.42100 * 106.40417 * 178.54099 * 7 6 4 9 9 O 1.42098 * 106.40317 * 311.46119 * 7 6 4 10 10 C 1.76205 * 107.21670 * 65.00148 * 7 6 4 11 11 C 1.38226 * 119.99902 * 270.27159 * 10 7 6 12 12 C 1.38241 * 120.00129 * 180.02562 * 11 10 7 13 13 C 1.38228 * 119.99692 * 359.97438 * 12 11 10 14 Xx 1.81005 * 119.99937 * 179.97438 * 13 12 11 15 14 F 8.78769 * 41.33076 * 79.49258 * 2 1 3 16 15 F 1.60997 * 89.99943 * 134.99886 * 14 13 12 17 16 F 1.60997 * 89.99878 * 314.99579 * 14 13 12 18 17 F 1.61003 * 89.99911 * 224.99778 * 14 13 12 19 18 F 1.60994 * 89.99909 * 44.99779 * 14 13 12 20 19 C 1.38236 * 120.00211 * 359.94931 * 13 12 11 21 20 C 1.38232 * 120.00009 * 359.86687 * 20 13 12 22 21 C 1.50696 * 109.47055 * 180.02562 * 4 2 1 23 22 O 1.21914 * 120.00275 * 69.99910 * 22 4 2 24 23 O 1.21932 * 119.99730 * 250.00353 * 22 4 2 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 28 27 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 29 28 H 1.09001 * 109.47362 * 60.00551 * 3 2 1 30 29 H 1.09002 * 109.46716 * 179.97438 * 3 2 1 31 30 H 1.09000 * 109.47486 * 299.99829 * 3 2 1 32 31 H 0.97008 * 120.00148 * 35.00022 * 6 4 2 33 32 H 1.08007 * 120.00192 * 359.97438 * 11 10 7 34 33 H 1.08000 * 119.99827 * 179.97438 * 12 11 10 35 34 H 1.08006 * 120.00035 * 180.02562 * 20 13 12 36 35 H 1.08001 * 120.00252 * 179.97438 * 21 20 13 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 1.5301 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0401 -0.7212 1.2492 5 1 1.6767 -0.2074 2.1392 6 7 1.5518 -2.1025 1.2492 7 16 1.1580 -2.8415 2.6778 8 8 0.6925 -4.1415 2.3422 9 8 2.2454 -2.6097 3.5626 10 6 -0.2227 -1.9767 3.3492 11 6 -0.0204 -0.9003 4.1925 12 6 -1.1036 -0.2221 4.7197 13 6 -2.3889 -0.6201 4.4029 14 9 -5.0687 1.0583 5.7061 15 9 -4.5112 0.2693 3.6457 16 9 -3.1032 0.2656 6.5415 17 9 -4.5178 -1.1357 5.4374 18 9 -3.0965 1.6706 4.7499 19 6 -2.5912 -1.6955 3.5582 20 6 -1.5081 -2.3712 3.0281 21 6 3.5470 -0.7207 1.2495 22 8 4.1562 0.3193 1.4331 23 8 4.1571 -1.7603 1.0661 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 1.8933 -0.5138 -0.8900 28 1 1.6767 1.9563 0.8900 29 1 3.1300 1.4425 0.0005 30 1 1.6766 1.9564 -0.8900 31 1 1.4591 -2.5842 0.4123 32 1 0.9839 -0.5897 4.4403 33 1 -0.9455 0.6186 5.3789 34 1 -3.5955 -2.0061 3.3104 35 1 -1.6661 -3.2117 2.3685 RHF calculation, no. of doubly occupied orbitals= 64 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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=WATER REAL300010789447.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:41:26 Heat of formation + Delta-G solvation = 188.574734 kcal Electronic energy + Delta-G solvation = -32759.430048 eV Core-core repulsion = 27087.398461 eV Total energy + Delta-G solvation = -5672.031588 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 7.87 seconds Orbital eigenvalues (eV) -43.89569 -41.65071 -40.75134 -40.16614 -40.10530 -40.04112 -39.98744 -39.71525 -39.14270 -38.85968 -37.78899 -35.35049 -32.64026 -32.39256 -29.74642 -28.21467 -24.25329 -24.17086 -23.68225 -22.70202 -21.72591 -20.21644 -19.91594 -19.46964 -18.89910 -18.79126 -18.06789 -17.12692 -16.38048 -16.22016 -15.79306 -15.68622 -15.19906 -14.94357 -14.68396 -14.52793 -14.19256 -13.93136 -13.86094 -13.85825 -13.53586 -13.37336 -13.16470 -12.94707 -12.87741 -12.72745 -12.29591 -12.18819 -12.13561 -12.08656 -11.43335 -11.05291 -10.94438 -10.69807 -10.62624 -10.49888 -10.30221 -10.04922 -9.97960 -9.79137 -9.66211 -9.27568 -8.64873 -8.53346 -5.64656 -2.80424 -2.01142 -1.04230 -0.74483 -0.32841 -0.21675 0.30262 0.49175 1.61938 1.80267 1.93343 2.15941 2.35800 2.59963 3.27619 3.36122 3.36439 3.50261 3.54408 3.76265 3.89843 4.03347 4.25913 4.29645 4.42847 4.49695 4.55295 4.60748 4.65297 4.66703 4.73050 4.86283 5.25280 5.32315 5.36114 5.46952 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.014962 B = 0.004070 C = 0.003696 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1870.897926 B = 6878.259437 C = 7573.719552 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.163 4.163 2 C -0.076 4.076 3 C -0.195 4.195 4 C 0.233 3.767 5 H 0.267 0.733 6 N -0.893 5.893 7 S 2.704 3.296 8 O -0.885 6.885 9 O -0.897 6.897 10 C -0.718 4.718 11 C 0.035 3.965 12 C -0.175 4.175 13 C 0.478 3.522 14 F -0.276 7.276 15 F -0.575 7.575 16 F -0.599 7.599 17 F -0.603 7.603 18 F -0.580 7.580 19 C -0.179 4.179 20 C 0.055 3.945 21 C 0.535 3.465 22 O -0.228 6.228 23 O -0.268 6.268 24 H 0.104 0.896 25 H 0.070 0.930 26 H 0.130 0.870 27 H 0.187 0.813 28 H 0.084 0.916 29 H 0.098 0.902 30 H 0.121 0.879 31 H 0.485 0.515 32 H 0.235 0.765 33 H 0.135 0.865 34 H 0.127 0.873 35 H 0.227 0.773 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 47.245 -12.507 -36.509 61.004 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 -0.221 4.221 2 C -0.096 4.096 3 C -0.251 4.251 4 C 0.096 3.904 5 H 0.281 0.719 6 N -0.658 5.658 7 S 2.790 3.210 8 O -0.875 6.875 9 O -0.887 6.887 10 C -0.802 4.802 11 C 0.017 3.983 12 C -0.194 4.194 13 C 0.467 3.533 14 F -0.276 7.276 15 F -0.573 7.573 16 F -0.594 7.594 17 F -0.601 7.601 18 F -0.578 7.578 19 C -0.198 4.198 20 C 0.037 3.963 21 C 0.337 3.663 22 O -0.114 6.114 23 O -0.157 6.157 24 H 0.123 0.877 25 H 0.089 0.911 26 H 0.148 0.852 27 H 0.204 0.796 28 H 0.103 0.897 29 H 0.116 0.884 30 H 0.140 0.860 31 H 0.334 0.666 32 H 0.251 0.749 33 H 0.152 0.848 34 H 0.145 0.855 35 H 0.244 0.756 Dipole moment (debyes) X Y Z Total from point charges 48.409 -13.224 -35.938 61.724 hybrid contribution -2.883 1.432 1.374 3.500 sum 45.526 -11.792 -34.564 58.364 Atomic orbital electron populations 1.22842 0.84724 1.07310 1.07235 1.23305 0.95249 0.98444 0.92616 1.22692 1.02967 0.92067 1.07397 1.28550 0.62154 0.83896 1.15843 0.71860 1.58594 1.49344 1.23294 1.34583 1.02905 0.72778 0.72856 0.72434 1.93784 1.81156 1.31103 1.81433 1.93790 1.50097 1.84420 1.60374 1.30913 1.15537 1.15165 1.18579 1.21408 0.98130 0.89292 0.89466 1.21883 0.88164 1.04947 1.04365 1.25791 0.63599 0.80312 0.83592 1.99919 1.79491 1.87225 1.60941 1.99872 1.94475 1.95810 1.67106 1.99886 1.97674 1.98362 1.63497 1.99896 1.91926 1.74820 1.93453 1.99894 1.92392 1.87425 1.78073 1.21818 1.03949 0.94736 0.99303 1.21281 0.86101 0.95247 0.93692 1.22688 0.80678 0.89067 0.73894 1.91468 1.16171 1.39987 1.63801 1.91502 1.20837 1.40188 1.63148 0.87700 0.91080 0.85218 0.79562 0.89733 0.88394 0.86040 0.66603 0.74883 0.84758 0.85471 0.75624 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 180. 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 -0.16 2.32 9.04 71.98 0.65 2.97 16 2 C -0.08 1.68 2.61 -10.79 -0.03 1.65 16 3 C -0.19 3.44 8.69 71.98 0.63 4.06 16 4 C 0.23 -4.58 2.26 44.24 0.10 -4.48 16 5 H 0.27 -6.21 7.21 -2.39 -0.02 -6.23 16 6 N -0.89 16.85 4.22 -172.53 -0.73 16.12 16 7 S 2.70 -10.83 5.65 -56.49 -0.32 -11.15 16 8 O -0.88 -1.00 17.28 -128.00 -2.21 -3.21 16 9 O -0.90 0.42 17.05 -128.00 -2.18 -1.76 16 10 C -0.72 -8.32 5.82 22.27 0.13 -8.19 16 11 C 0.04 0.68 8.88 22.27 0.20 0.88 16 12 C -0.17 -8.43 8.62 22.27 0.19 -8.24 16 13 C 0.48 32.30 4.82 22.27 0.11 32.41 16 14 F -0.28 -31.94 16.66 44.97 0.75 -31.20 16 15 F -0.58 -59.24 15.31 44.97 0.69 -58.55 16 16 F -0.60 -63.82 15.32 44.97 0.69 -63.13 16 17 F -0.60 -64.77 15.32 44.97 0.69 -64.08 16 18 F -0.58 -59.20 15.31 44.97 0.69 -58.51 16 19 C -0.18 -8.98 8.62 22.27 0.19 -8.78 16 20 C 0.06 1.20 9.52 22.27 0.21 1.41 16 21 C 0.53 -8.49 7.15 71.23 0.51 -7.98 16 22 O -0.23 2.74 15.58 19.07 0.30 3.04 16 23 O -0.27 3.19 17.36 19.02 0.33 3.52 16 24 H 0.10 -1.87 7.61 -2.39 -0.02 -1.89 16 25 H 0.07 -0.45 8.14 -2.39 -0.02 -0.47 16 26 H 0.13 -1.84 8.14 -2.39 -0.02 -1.86 16 27 H 0.19 -5.84 8.14 -2.39 -0.02 -5.86 16 28 H 0.08 -1.21 8.14 -2.39 -0.02 -1.23 16 29 H 0.10 -1.83 5.88 -2.39 -0.01 -1.84 16 30 H 0.12 -2.11 8.14 -2.39 -0.02 -2.13 16 31 H 0.48 -13.92 8.84 -96.74 -0.85 -14.77 16 32 H 0.23 0.66 7.62 -2.91 -0.02 0.63 16 33 H 0.13 7.64 7.40 -2.91 -0.02 7.62 16 34 H 0.13 7.59 7.40 -2.91 -0.02 7.57 16 35 H 0.23 1.82 7.62 -2.91 -0.02 1.79 16 Total: -1.00 -282.37 331.35 0.49 -281.88 By element: Atomic # 1 Polarization: -17.59 SS G_CDS: -1.09 Total: -18.68 kcal Atomic # 6 Polarization: 2.82 SS G_CDS: 2.89 Total: 5.71 kcal Atomic # 7 Polarization: 16.85 SS G_CDS: -0.73 Total: 16.12 kcal Atomic # 8 Polarization: 5.35 SS G_CDS: -3.77 Total: 1.59 kcal Atomic # 9 Polarization: -278.97 SS G_CDS: 3.50 Total: -275.47 kcal Atomic # 16 Polarization: -10.83 SS G_CDS: -0.32 Total: -11.15 kcal Total: -282.37 0.49 -281.88 kcal The number of atoms in the molecule is 35 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. REAL300010789447.mol2 36 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 470.452 kcal (2) G-P(sol) polarization free energy of solvation -282.367 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 188.086 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.489 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -281.877 kcal (6) G-S(sol) free energy of system = (1) + (5) 188.575 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.87 seconds