Wall clock time and date at job start Mon Jan 13 2020 19:02:31 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 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 16 O 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 17 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 18 C 1.52999 * 109.47172 * 179.97438 * 18 16 2 20 19 C 1.53001 * 109.46762 * 179.97438 * 19 18 16 21 20 C 1.50707 * 109.46766 * 179.97438 * 20 19 18 22 21 O 1.21916 * 119.99944 * 0.02562 * 21 20 19 23 22 O 1.21925 * 119.99658 * 180.02562 * 21 20 19 24 23 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 25 24 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 26 25 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 27 26 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 28 27 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 29 28 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 30 29 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 31 30 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 32 31 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 33 32 H 1.09000 * 109.47357 * 300.00116 * 18 16 2 34 33 H 1.08998 * 109.46869 * 60.00030 * 18 16 2 35 34 H 1.09000 * 109.47535 * 299.99991 * 19 18 16 36 35 H 1.08998 * 109.47172 * 60.00248 * 19 18 16 37 36 H 1.08995 * 109.47557 * 299.99708 * 20 19 18 38 37 H 1.09007 * 109.47215 * 60.00822 * 20 19 18 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 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1389 -1.1671 0.0005 16 8 3.3518 -1.1671 0.0010 17 6 1.3855 -2.4723 0.0005 18 6 2.3798 -3.6352 0.0005 19 6 1.6148 -4.9602 0.0012 20 6 2.5941 -6.1056 0.0005 21 8 3.7928 -5.8828 0.0001 22 8 2.1877 -7.2551 0.0004 23 1 -0.3633 -0.0001 -1.0277 24 1 -0.3633 -0.8900 0.5139 25 1 -0.3634 0.8900 0.5138 26 1 3.1499 1.1384 -0.5139 27 1 1.6084 2.0284 -0.5139 28 1 0.6226 2.8057 1.5663 29 1 1.0328 3.5163 3.8882 30 1 3.0886 2.8126 5.0461 31 1 4.3222 0.6837 1.5625 32 1 0.7585 -2.5299 0.8903 33 1 0.7592 -2.5302 -0.8897 34 1 3.0065 -3.5775 -0.8894 35 1 3.0064 -3.5774 0.8905 36 1 0.9884 -5.0177 0.8913 37 1 0.9879 -5.0182 -0.8887 RHF calculation, no. of doubly occupied orbitals= 63 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). 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 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 REAL300005947753.mol2 38 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 19:02:31 Heat of formation + Delta-G solvation = 183.747848 kcal Electronic energy + Delta-G solvation = -30783.272111 eV Core-core repulsion = 25340.561159 eV Total energy + Delta-G solvation = -5442.710952 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 328.111 amu Computer time = 37.18 seconds Orbital eigenvalues (eV) -44.42764 -44.28949 -44.23265 -44.14392 -43.57342 -41.57957 -40.54910 -39.68746 -36.84123 -35.39450 -34.78160 -33.44067 -32.39854 -29.76763 -28.25566 -26.75693 -24.00391 -23.63849 -22.42974 -20.28199 -19.91341 -18.30137 -17.96427 -17.32897 -17.17556 -16.91532 -16.46372 -16.22984 -15.79072 -15.71683 -15.27673 -15.27593 -15.12820 -15.00937 -14.80744 -14.49552 -14.41829 -14.21754 -14.21361 -14.09598 -14.05497 -13.94157 -13.77807 -13.66656 -13.64161 -13.39093 -13.25811 -13.09468 -12.87699 -12.68877 -12.56243 -12.33612 -12.28413 -11.98072 -11.69179 -11.44872 -11.06299 -10.73674 -10.53939 -10.42634 -10.34394 -9.77508 -9.60813 -5.30424 -4.84858 -3.03994 -0.66889 -0.48348 1.57141 1.78145 2.23904 2.70074 2.99128 2.99734 3.41929 3.51604 3.65274 3.68961 3.86672 3.91187 4.09030 4.24207 4.34976 4.41180 4.44204 4.58265 4.63501 4.67002 4.71042 4.73581 4.76459 4.91086 4.93897 4.97127 5.16719 5.20433 5.23740 5.46002 5.55891 6.27782 7.16150 7.97112 8.27041 Molecular weight = 328.11amu Principal moments of inertia in cm(-1) A = 0.011426 B = 0.004032 C = 0.003254 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2450.012309 B = 6943.375664 C = 8602.534257 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.061 3.939 2 N -0.609 5.609 3 C 0.147 3.853 4 C -0.049 4.049 5 C -0.055 4.055 6 C -0.028 4.028 7 C -0.111 4.111 8 C 0.313 3.687 9 F -0.223 7.223 10 F -0.152 7.152 11 F -0.167 7.167 12 F -0.159 7.159 13 F -0.171 7.171 14 C -0.121 4.121 15 C 0.505 3.495 16 O -0.584 6.584 17 C -0.125 4.125 18 C -0.073 4.073 19 C -0.160 4.160 20 C 0.455 3.545 21 O -0.740 6.740 22 O -0.751 6.751 23 H 0.078 0.922 24 H 0.077 0.923 25 H 0.118 0.882 26 H 0.073 0.927 27 H 0.171 0.829 28 H 0.231 0.769 29 H 0.238 0.762 30 H 0.186 0.814 31 H 0.140 0.860 32 H 0.123 0.877 33 H 0.127 0.873 34 H 0.033 0.967 35 H 0.024 0.976 36 H 0.087 0.913 37 H 0.092 0.908 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -20.845 37.515 2.278 42.978 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 -0.079 4.079 2 N -0.342 5.342 3 C 0.025 3.975 4 C -0.051 4.051 5 C -0.072 4.072 6 C -0.044 4.044 7 C -0.129 4.129 8 C 0.309 3.691 9 F -0.223 7.223 10 F -0.150 7.150 11 F -0.166 7.166 12 F -0.157 7.157 13 F -0.170 7.170 14 C -0.140 4.140 15 C 0.294 3.706 16 O -0.463 6.463 17 C -0.164 4.164 18 C -0.111 4.111 19 C -0.199 4.199 20 C 0.295 3.705 21 O -0.658 6.658 22 O -0.671 6.671 23 H 0.096 0.904 24 H 0.096 0.904 25 H 0.136 0.864 26 H 0.091 0.909 27 H 0.188 0.812 28 H 0.247 0.753 29 H 0.254 0.746 30 H 0.203 0.797 31 H 0.157 0.843 32 H 0.141 0.859 33 H 0.145 0.855 34 H 0.052 0.948 35 H 0.043 0.957 36 H 0.105 0.895 37 H 0.110 0.890 Dipole moment (debyes) X Y Z Total from point charges -20.008 37.218 2.225 42.314 hybrid contribution 2.556 -1.421 0.823 3.038 sum -17.452 35.797 3.047 39.941 Atomic orbital electron populations 1.22347 0.75320 1.05973 1.04280 1.48015 1.09138 1.03804 1.73221 1.20778 1.00280 0.86916 0.89510 1.20882 0.88527 0.97439 0.98218 1.22449 0.99415 0.91376 0.94004 1.22300 0.90635 0.97510 0.93999 1.22433 0.89365 0.95758 1.05300 1.28000 0.54448 1.02490 0.84167 1.99999 1.96448 1.81993 1.43825 1.99915 1.89539 1.55168 1.70420 1.99929 1.98895 1.70609 1.47189 1.99915 1.74162 1.90480 1.51180 1.99924 1.95658 1.96790 1.24614 1.21943 1.00092 1.01600 0.90334 1.21218 0.87569 0.87132 0.74657 1.90752 1.16831 1.88020 1.50746 1.21717 0.98401 0.89322 1.06941 1.20812 0.96932 0.92973 1.00406 1.22159 0.99186 0.95025 1.03504 1.19702 0.87565 0.88272 0.74920 1.90589 1.22866 1.89599 1.62753 1.90554 1.84284 1.28220 1.64028 0.90365 0.90387 0.86359 0.90872 0.81201 0.75302 0.74583 0.79685 0.84294 0.85943 0.85456 0.94825 0.95693 0.89458 0.89005 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 843. 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 0.06 0.00 10.24 127.77 1.31 1.31 16 2 N -0.61 -6.75 2.86 -851.13 -2.43 -9.18 16 3 C 0.15 0.94 5.53 85.63 0.47 1.42 16 4 C -0.05 -0.31 5.46 -19.87 -0.11 -0.42 16 5 C -0.06 0.32 9.70 22.27 0.22 0.54 16 6 C -0.03 0.14 10.05 22.27 0.22 0.37 16 7 C -0.11 -0.86 8.62 22.27 0.19 -0.67 16 8 C 0.31 6.56 4.82 22.27 0.11 6.66 16 9 F -0.22 -10.77 16.66 44.97 0.75 -10.02 16 10 F -0.15 -5.09 15.31 44.97 0.69 -4.40 16 11 F -0.17 -7.60 15.31 44.97 0.69 -6.91 16 12 F -0.16 -5.73 15.32 44.97 0.69 -5.04 16 13 F -0.17 -6.94 15.31 44.97 0.69 -6.26 16 14 C -0.12 -2.36 8.28 22.27 0.18 -2.17 16 15 C 0.50 13.07 7.67 87.66 0.67 13.74 16 16 O -0.58 -22.59 15.10 -3.04 -0.05 -22.64 16 17 C -0.12 -3.24 4.25 29.85 0.13 -3.12 16 18 C -0.07 -3.28 3.79 30.59 0.12 -3.16 16 19 C -0.16 -7.92 5.78 29.85 0.17 -7.74 16 20 C 0.45 32.20 8.06 71.24 0.57 32.78 16 21 O -0.74 -58.28 16.88 19.07 0.32 -57.96 16 22 O -0.75 -57.96 18.00 19.04 0.34 -57.62 16 23 H 0.08 -0.13 8.14 -2.39 -0.02 -0.15 16 24 H 0.08 0.12 6.44 -2.38 -0.02 0.11 16 25 H 0.12 -1.08 8.06 -2.39 -0.02 -1.10 16 26 H 0.07 1.04 7.37 -2.39 -0.02 1.03 16 27 H 0.17 -0.99 8.02 -2.39 -0.02 -1.01 16 28 H 0.23 -4.03 8.05 -2.91 -0.02 -4.06 16 29 H 0.24 -3.77 8.06 -2.91 -0.02 -3.79 16 30 H 0.19 1.22 7.40 -2.91 -0.02 1.20 16 31 H 0.14 4.14 6.93 -2.91 -0.02 4.12 16 32 H 0.12 2.41 7.40 -2.39 -0.02 2.39 16 33 H 0.13 2.40 8.11 -2.39 -0.02 2.39 16 34 H 0.03 1.70 8.06 -2.39 -0.02 1.68 16 35 H 0.02 1.29 8.06 -2.39 -0.02 1.27 16 36 H 0.09 3.81 8.14 -2.39 -0.02 3.79 16 37 H 0.09 3.93 8.14 -2.38 -0.02 3.91 16 Total: -1.00 -134.36 339.36 5.66 -128.71 By element: Atomic # 1 Polarization: 12.08 SS G_CDS: -0.29 Total: 11.79 kcal Atomic # 6 Polarization: 35.27 SS G_CDS: 4.26 Total: 39.53 kcal Atomic # 7 Polarization: -6.75 SS G_CDS: -2.43 Total: -9.18 kcal Atomic # 8 Polarization: -138.83 SS G_CDS: 0.62 Total: -138.21 kcal Atomic # 9 Polarization: -36.13 SS G_CDS: 3.50 Total: -32.63 kcal Total: -134.36 5.66 -128.71 kcal The number of atoms in the molecule is 37 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. REAL300005947753.mol2 38 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 312.457 kcal (2) G-P(sol) polarization free energy of solvation -134.365 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 178.092 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.656 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -128.709 kcal (6) G-S(sol) free energy of system = (1) + (5) 183.748 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 37.18 seconds