Wall clock time and date at job start Thu Jan 16 2020 19:56:34 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 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 H 1.09002 * 112.84965 * 189.66385 * 3 2 1 5 5 C 1.53784 * 113.61506 * 320.85935 * 3 2 1 6 6 C 1.53783 * 87.08155 * 139.98420 * 5 3 2 7 7 H 1.08996 * 113.61692 * 89.11822 * 6 5 3 8 8 C 1.50704 * 113.61134 * 219.93777 * 6 5 3 9 9 O 1.21923 * 119.99581 * 150.00147 * 8 6 5 10 10 O 1.21924 * 120.00080 * 329.99470 * 8 6 5 11 11 C 1.53783 * 113.61772 * 58.46594 * 3 2 1 12 12 S 1.65599 * 120.00145 * 179.97438 * 2 1 3 13 13 O 1.42101 * 106.40069 * 203.54073 * 12 2 1 14 14 O 1.42101 * 106.40241 * 336.46277 * 12 2 1 15 15 C 1.76196 * 107.21563 * 90.00239 * 12 2 1 16 16 C 1.38236 * 120.00306 * 270.27260 * 15 12 2 17 17 C 1.38235 * 120.00340 * 180.02562 * 16 15 12 18 18 C 1.38233 * 119.99928 * 359.97438 * 17 16 15 19 Xx 1.81002 * 119.99933 * 179.97438 * 18 17 16 20 19 F 8.58396 * 103.50529 * 245.41763 * 2 1 3 21 20 F 1.60992 * 89.99793 * 134.99829 * 19 18 17 22 21 F 1.61007 * 89.99914 * 315.00012 * 19 18 17 23 22 F 1.61000 * 90.00024 * 225.00209 * 19 18 17 24 23 F 1.61007 * 90.00023 * 44.99777 * 19 18 17 25 24 C 1.38226 * 119.99931 * 359.95662 * 18 17 16 26 25 C 1.38234 * 120.00193 * 90.00169 * 15 12 2 27 26 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 28 27 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 29 28 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 30 29 H 1.09005 * 113.61573 * 254.53077 * 5 3 2 31 30 H 1.09006 * 113.61426 * 25.43295 * 5 3 2 32 31 H 1.08999 * 113.57406 * 334.56635 * 11 3 2 33 32 H 1.09000 * 113.70150 * 105.51371 * 11 3 2 34 33 H 1.08012 * 119.99652 * 359.97438 * 16 15 12 35 34 H 1.07999 * 119.99649 * 179.97438 * 17 16 15 36 35 H 1.08005 * 120.00272 * 180.02562 * 25 18 17 37 36 H 1.07998 * 120.00042 * 0.20509 * 26 15 12 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 1 3.2667 1.1402 -0.1686 5 6 1.5590 2.3486 -0.8894 6 6 1.9070 3.3560 0.2192 7 1 2.8970 3.7991 0.1116 8 6 0.8300 4.3817 0.4626 9 8 0.6842 4.8603 1.5744 10 8 0.1047 4.7329 -0.4524 11 6 1.8673 2.1707 1.2009 12 16 2.2931 -1.4341 0.0006 13 8 3.5760 -1.1564 0.5450 14 8 1.4114 -2.4063 0.5455 15 6 2.5539 -1.8864 -1.6822 16 6 1.6168 -2.6578 -2.3438 17 6 1.8217 -3.0131 -3.6639 18 6 2.9634 -2.5966 -4.3226 19 9 3.4697 -3.4722 -7.5901 20 9 3.6808 -1.5535 -6.3878 21 9 2.7831 -4.5715 -5.7139 22 9 4.7596 -3.4412 -5.7114 23 9 1.7043 -2.6839 -6.3903 24 6 3.8998 -1.8242 -3.6614 25 6 3.6930 -1.4653 -2.3425 26 1 -0.3633 -0.0001 -1.0277 27 1 -0.3633 -0.8900 0.5139 28 1 -0.3634 0.8900 0.5138 29 1 2.0976 2.5215 -1.8212 30 1 0.4873 2.2150 -1.0374 31 1 0.8800 1.9879 1.6251 32 1 2.6538 2.2018 1.9549 33 1 0.7249 -2.9835 -1.8291 34 1 1.0897 -3.6161 -4.1806 35 1 4.7917 -1.4984 -4.1761 36 1 4.4246 -0.8618 -1.8260 RHF calculation, no. of doubly occupied orbitals= 66 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017215787.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:56:34 Heat of formation + Delta-G solvation = 195.668374 kcal Electronic energy + Delta-G solvation = -33393.475001 eV Core-core repulsion = 27593.524876 eV Total energy + Delta-G solvation = -5799.950125 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 25.44 seconds Orbital eigenvalues (eV) -44.40941 -44.29641 -44.18051 -44.11874 -43.64225 -41.16456 -40.81886 -38.66177 -38.52323 -37.12409 -35.03607 -34.81205 -33.12349 -32.87904 -28.17385 -26.49897 -25.88847 -24.72876 -24.46628 -21.47655 -20.37172 -19.83632 -19.21235 -18.56043 -17.70166 -17.12799 -16.59873 -16.48497 -16.42826 -16.10704 -15.76179 -15.50057 -15.44626 -15.18854 -15.16049 -14.90839 -14.83487 -14.78573 -14.49247 -14.42619 -14.22138 -14.18998 -14.00908 -13.92954 -13.73025 -13.72160 -13.63419 -13.48780 -13.39451 -13.36164 -13.07498 -12.81514 -12.65798 -12.57827 -12.30208 -12.06265 -11.92235 -11.77202 -11.55852 -11.38690 -11.32955 -10.98284 -10.31008 -10.20865 -10.02396 -9.36380 -5.29742 -4.84176 -3.40849 -1.40711 -0.91018 -0.65537 1.32498 1.78164 2.48042 2.49660 2.72440 2.78792 3.11780 3.36887 3.44114 3.59044 3.65796 3.80201 3.91236 3.94511 3.99463 4.06908 4.09866 4.28618 4.44202 4.57854 4.70830 4.72182 4.74754 4.87144 4.91457 4.99859 5.07349 5.14852 5.17730 5.49247 5.67676 8.11507 8.43258 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013901 B = 0.003096 C = 0.002796 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2013.724555 B = 9042.890636 C =10010.645259 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.067 3.933 2 N -0.978 5.978 3 C 0.143 3.857 4 H 0.159 0.841 5 C -0.113 4.113 6 C -0.185 4.185 7 H 0.106 0.894 8 C 0.475 3.525 9 O -0.747 6.747 10 O -0.738 6.738 11 C -0.125 4.125 12 S 2.713 3.287 13 O -0.953 6.953 14 O -0.952 6.952 15 C -0.672 4.672 16 C 0.055 3.945 17 C -0.128 4.128 18 C 0.385 3.615 19 F -0.203 7.203 20 F -0.161 7.161 21 F -0.163 7.163 22 F -0.165 7.165 23 F -0.160 7.160 24 C -0.129 4.129 25 C 0.053 3.947 26 H 0.083 0.917 27 H 0.104 0.896 28 H 0.060 0.940 29 H 0.089 0.911 30 H 0.073 0.927 31 H 0.065 0.935 32 H 0.081 0.919 33 H 0.225 0.775 34 H 0.208 0.792 35 H 0.207 0.793 36 H 0.223 0.777 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.809 -21.652 -4.001 23.047 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 -0.078 4.078 2 N -0.815 5.815 3 C 0.037 3.963 4 H 0.176 0.824 5 C -0.152 4.152 6 C -0.206 4.206 7 H 0.124 0.876 8 C 0.315 3.685 9 O -0.666 6.666 10 O -0.657 6.657 11 C -0.165 4.165 12 S 2.801 3.199 13 O -0.943 6.943 14 O -0.942 6.942 15 C -0.756 4.756 16 C 0.037 3.963 17 C -0.146 4.146 18 C 0.380 3.620 19 F -0.203 7.203 20 F -0.160 7.160 21 F -0.162 7.162 22 F -0.163 7.163 23 F -0.159 7.159 24 C -0.146 4.146 25 C 0.035 3.965 26 H 0.102 0.898 27 H 0.122 0.878 28 H 0.079 0.921 29 H 0.108 0.892 30 H 0.092 0.908 31 H 0.083 0.917 32 H 0.099 0.901 33 H 0.241 0.759 34 H 0.224 0.776 35 H 0.223 0.777 36 H 0.240 0.760 Dipole moment (debyes) X Y Z Total from point charges 6.764 -21.876 -3.201 23.120 hybrid contribution 0.068 0.218 -2.266 2.277 sum 6.832 -21.658 -5.467 23.359 Atomic orbital electron populations 1.21877 0.77179 1.04618 1.04111 1.57273 1.16074 1.20124 1.88075 1.22587 0.97541 0.80489 0.95640 0.82354 1.23075 1.01622 0.93221 0.97279 1.23245 1.00684 0.96641 1.00037 0.87642 1.19227 0.83422 0.81634 0.84190 1.90573 1.79091 1.65312 1.31654 1.90563 1.54408 1.70228 1.50513 1.23147 1.02059 0.93953 0.97300 1.01725 0.72984 0.72025 0.73212 1.93621 1.40723 1.84475 1.75475 1.93605 1.66058 1.59050 1.75536 1.31967 1.03639 1.11214 1.28734 1.21681 0.98946 0.89288 0.86391 1.22329 0.96535 1.03139 0.92553 1.28121 0.97795 0.99015 0.37067 2.00000 1.81441 1.43046 1.95836 1.99921 1.94341 1.23620 1.98122 1.99921 1.96894 1.40327 1.79038 1.99921 1.66059 1.71442 1.78910 1.99921 1.58725 1.59146 1.98115 1.22320 1.02477 0.97302 0.92539 1.21685 0.95482 0.92795 0.86539 0.89816 0.87753 0.92114 0.89204 0.90819 0.91651 0.90051 0.75856 0.77571 0.77673 0.76036 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 540. 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 0.07 1.11 9.26 127.77 1.18 2.29 16 2 N -0.98 -16.36 3.39 -513.73 -1.74 -18.11 16 3 C 0.14 3.18 4.14 45.52 0.19 3.37 16 4 H 0.16 2.31 7.37 -2.39 -0.02 2.30 16 5 C -0.11 -3.47 6.75 31.12 0.21 -3.26 16 6 C -0.19 -7.79 4.22 -10.95 -0.05 -7.84 16 7 H 0.11 4.00 8.14 -2.39 -0.02 3.98 16 8 C 0.48 29.50 7.48 71.24 0.53 30.03 16 9 O -0.75 -52.45 17.88 19.05 0.34 -52.11 16 10 O -0.74 -50.57 17.41 19.04 0.33 -50.23 16 11 C -0.12 -4.20 7.09 31.18 0.22 -3.98 16 12 S 2.71 33.99 5.69 -56.49 -0.32 33.67 16 13 O -0.95 -15.95 16.07 -128.00 -2.06 -18.01 16 14 O -0.95 -15.04 15.89 -128.00 -2.03 -17.08 16 15 C -0.67 -4.19 5.97 22.27 0.13 -4.05 16 16 C 0.05 0.20 9.52 22.27 0.21 0.41 16 17 C -0.13 -0.91 8.62 22.27 0.19 -0.72 16 18 C 0.39 5.12 4.82 22.27 0.11 5.23 16 19 F -0.20 -7.49 16.67 44.97 0.75 -6.74 16 20 F -0.16 -4.51 15.30 44.97 0.69 -3.82 16 21 F -0.16 -4.34 15.32 44.97 0.69 -3.66 16 22 F -0.16 -4.44 15.32 44.97 0.69 -3.75 16 23 F -0.16 -4.41 15.31 44.97 0.69 -3.72 16 24 C -0.13 -1.00 8.62 22.27 0.19 -0.80 16 25 C 0.05 0.23 9.52 22.27 0.21 0.44 16 26 H 0.08 0.99 8.14 -2.39 -0.02 0.97 16 27 H 0.10 1.31 7.02 -2.38 -0.02 1.29 16 28 H 0.06 1.44 6.33 -2.39 -0.02 1.43 16 29 H 0.09 2.29 8.14 -2.38 -0.02 2.27 16 30 H 0.07 2.55 6.65 -2.38 -0.02 2.53 16 31 H 0.06 2.44 6.77 -2.39 -0.02 2.42 16 32 H 0.08 2.50 8.14 -2.39 -0.02 2.48 16 33 H 0.23 -0.56 7.62 -2.90 -0.02 -0.58 16 34 H 0.21 0.97 7.40 -2.91 -0.02 0.95 16 35 H 0.21 1.16 7.40 -2.91 -0.02 1.13 16 36 H 0.22 -0.28 7.62 -2.91 -0.02 -0.30 16 Total: -1.00 -102.69 337.02 1.11 -101.58 By element: Atomic # 1 Polarization: 21.11 SS G_CDS: -0.25 Total: 20.86 kcal Atomic # 6 Polarization: 17.78 SS G_CDS: 3.34 Total: 21.11 kcal Atomic # 7 Polarization: -16.36 SS G_CDS: -1.74 Total: -18.11 kcal Atomic # 8 Polarization: -134.01 SS G_CDS: -3.42 Total: -137.43 kcal Atomic # 9 Polarization: -25.19 SS G_CDS: 3.50 Total: -21.69 kcal Atomic # 16 Polarization: 33.99 SS G_CDS: -0.32 Total: 33.67 kcal Total: -102.69 1.11 -101.58 kcal The number of atoms in the molecule is 36 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. REAL300017215787.mol2 37 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 297.252 kcal (2) G-P(sol) polarization free energy of solvation -102.693 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 194.559 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.110 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.584 kcal (6) G-S(sol) free energy of system = (1) + (5) 195.668 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.45 seconds