Wall clock time and date at job start Mon Jan 13 2020 20:22:16 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 O 1.42905 * 1 3 3 C 1.42899 * 113.99778 * 2 1 4 4 H 1.09005 * 109.47379 * 30.00380 * 3 2 1 5 5 C 1.53003 * 109.47347 * 270.00259 * 3 2 1 6 6 C 1.53001 * 109.46972 * 150.00330 * 3 2 1 7 7 H 1.08997 * 109.47059 * 185.00380 * 6 3 2 8 8 N 1.46497 * 109.47474 * 64.99823 * 6 3 2 9 9 S 1.65596 * 120.00153 * 144.99837 * 8 6 3 10 10 O 1.42098 * 106.40241 * 178.54581 * 9 8 6 11 11 O 1.42103 * 106.40453 * 311.46175 * 9 8 6 12 12 C 1.76195 * 107.21811 * 65.00519 * 9 8 6 13 13 C 1.38216 * 119.99904 * 270.27126 * 12 9 8 14 14 C 1.38252 * 120.00095 * 179.97438 * 13 12 9 15 15 C 1.38216 * 119.99938 * 359.97438 * 14 13 12 16 16 C 1.38248 * 120.00053 * 359.97438 * 15 14 13 17 Xx 1.81001 * 120.00025 * 179.97438 * 16 15 14 18 17 F 9.31969 * 142.56062 * 130.36945 * 2 1 3 19 18 F 1.60994 * 90.00165 * 315.00182 * 17 16 15 20 19 F 1.61006 * 90.00018 * 135.00038 * 17 16 15 21 20 F 1.61003 * 89.99808 * 45.00269 * 17 16 15 22 21 F 1.60998 * 90.00062 * 224.99990 * 17 16 15 23 22 C 1.38217 * 120.00154 * 359.81601 * 16 15 14 24 23 C 1.50702 * 109.46768 * 305.00037 * 6 3 2 25 24 O 1.21920 * 120.00247 * 90.00709 * 24 6 3 26 25 O 1.21928 * 119.99625 * 269.99598 * 24 6 3 27 26 H 1.09001 * 109.47103 * 180.02562 * 1 2 3 28 27 H 1.09004 * 109.47054 * 299.99711 * 1 2 3 29 28 H 1.09000 * 109.47187 * 59.99767 * 1 2 3 30 29 H 1.09001 * 109.47258 * 180.02562 * 5 3 2 31 30 H 1.09001 * 109.46539 * 300.00205 * 5 3 2 32 31 H 1.08993 * 109.46966 * 60.00224 * 5 3 2 33 32 H 0.97002 * 119.99758 * 325.00246 * 8 6 3 34 33 H 1.08004 * 119.99955 * 359.97438 * 13 12 9 35 34 H 1.08005 * 119.99990 * 179.97438 * 14 13 12 36 35 H 1.08004 * 119.99838 * 179.97438 * 15 14 13 37 36 H 1.07991 * 120.00047 * 180.02562 * 23 16 15 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 8 1.4291 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 1 1.3450 1.9994 0.5139 5 6 2.2176 1.7715 -1.4425 6 6 3.3589 1.2633 0.7212 7 1 3.7608 2.2734 0.7995 8 7 4.2913 0.4240 -0.0354 9 16 5.9003 0.8121 -0.0865 10 8 6.5327 -0.1990 -0.8591 11 8 5.9696 2.1943 -0.4094 12 6 6.5278 0.6518 1.5521 13 6 6.4991 1.7336 2.4120 14 6 6.9910 1.6077 3.6979 15 6 7.5109 0.3999 4.1238 16 6 7.5387 -0.6824 3.2640 17 9 8.8289 -3.6697 4.3166 18 9 9.4725 -1.4930 4.4770 19 9 6.9679 -3.0346 3.1660 20 9 7.4101 -2.1249 5.2059 21 9 9.0303 -2.4027 2.4371 22 6 7.0430 -0.5578 1.9798 23 6 3.1725 0.6884 2.1017 24 8 3.2703 -0.5137 2.2799 25 8 2.9241 1.4257 3.0406 26 1 -0.3633 -1.0277 0.0005 27 1 -0.3633 0.5138 0.8900 28 1 -0.3633 0.5139 -0.8900 29 1 2.6613 2.7671 -1.4425 30 1 2.8829 1.0775 -1.9563 31 1 1.2568 1.8016 -1.9562 32 1 3.9661 -0.3592 -0.5065 33 1 6.0924 2.6772 2.0794 34 1 6.9689 2.4531 4.3697 35 1 7.8956 0.3017 5.1282 36 1 7.0643 -1.4033 1.3084 RHF calculation, no. of doubly occupied orbitals= 67 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300008263512.mol2 37 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 20:22:16 Heat of formation + Delta-G solvation = 163.610457 kcal Electronic energy + Delta-G solvation = -35761.091147 eV Core-core repulsion = 29769.294835 eV Total energy + Delta-G solvation = -5991.796312 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 31.94 seconds Orbital eigenvalues (eV) -42.79716 -42.64366 -42.53301 -42.43641 -42.15080 -40.04455 -38.68033 -37.28899 -36.75957 -35.93547 -34.37418 -32.42129 -32.23038 -31.55913 -30.57787 -26.70772 -25.87070 -24.06099 -23.12889 -21.20210 -19.60451 -18.46345 -18.21492 -17.63336 -16.74850 -16.50730 -16.15731 -15.44947 -15.10061 -14.90273 -14.80029 -14.36393 -14.22567 -13.84629 -13.68088 -13.55211 -13.16683 -13.15211 -13.03613 -12.88829 -12.82832 -12.76228 -12.67015 -12.53089 -12.46491 -12.26619 -12.24601 -12.18065 -12.12869 -12.10083 -12.03317 -11.96958 -11.95050 -11.58039 -11.38792 -10.88832 -10.74548 -10.43369 -10.32213 -10.28620 -9.97707 -9.86164 -9.74329 -9.23298 -7.85394 -7.71982 -7.13109 -3.68647 -3.19862 -2.24146 -0.10757 0.28368 0.39165 2.51964 2.97287 3.60756 3.66344 3.79869 4.16798 4.23440 4.27732 4.37513 4.70009 4.78957 4.97898 5.14137 5.32946 5.36769 5.39518 5.46345 5.57091 5.62529 5.71829 5.74594 5.84174 5.95096 5.97982 6.19656 6.26603 6.29773 6.45617 7.37169 7.63885 10.28466 10.68112 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.013676 B = 0.004105 C = 0.003863 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2046.953377 B = 6818.780418 C = 7245.660635 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.035 3.965 2 O -0.364 6.364 3 C 0.099 3.901 4 H 0.071 0.929 5 C -0.174 4.174 6 C 0.073 3.927 7 H 0.095 0.905 8 N -1.069 6.069 9 S 2.698 3.302 10 O -0.949 6.949 11 O -0.943 6.943 12 C -0.622 4.622 13 C 0.006 3.994 14 C -0.075 4.075 15 C -0.060 4.060 16 C 0.356 3.644 17 F -0.150 7.150 18 F -0.191 7.191 19 F -0.133 7.133 20 F -0.163 7.163 21 F -0.175 7.175 22 C -0.001 4.001 23 C 0.485 3.515 24 O -0.661 6.661 25 O -0.696 6.696 26 H 0.081 0.919 27 H 0.039 0.961 28 H 0.033 0.967 29 H 0.067 0.933 30 H 0.064 0.936 31 H 0.054 0.946 32 H 0.426 0.574 33 H 0.179 0.821 34 H 0.186 0.814 35 H 0.188 0.812 36 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.575 8.485 -4.923 10.142 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 -0.062 4.062 2 O -0.283 6.283 3 C 0.039 3.961 4 H 0.089 0.911 5 C -0.231 4.231 6 C -0.037 4.037 7 H 0.113 0.887 8 N -0.833 5.833 9 S 2.780 3.220 10 O -0.939 6.939 11 O -0.933 6.933 12 C -0.702 4.702 13 C -0.013 4.013 14 C -0.093 4.093 15 C -0.078 4.078 16 C 0.349 3.651 17 F -0.150 7.150 18 F -0.189 7.189 19 F -0.131 7.131 20 F -0.162 7.162 21 F -0.173 7.173 22 C -0.020 4.020 23 C 0.317 3.683 24 O -0.573 6.573 25 O -0.613 6.613 26 H 0.099 0.901 27 H 0.058 0.942 28 H 0.051 0.949 29 H 0.086 0.914 30 H 0.083 0.917 31 H 0.073 0.927 32 H 0.263 0.737 33 H 0.196 0.804 34 H 0.203 0.797 35 H 0.205 0.795 36 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges 3.178 8.572 -5.117 10.477 hybrid contribution 0.009 -1.495 0.842 1.716 sum 3.187 7.077 -4.275 8.861 Atomic orbital electron populations 1.22706 0.82108 1.02259 0.99167 1.88032 1.18635 1.26763 1.94822 1.22023 0.93882 0.85524 0.94689 0.91060 1.22310 1.01874 1.01873 0.97073 1.22869 0.88583 0.94154 0.98065 0.88719 1.54888 1.23086 1.40882 1.64418 1.02158 0.72935 0.74274 0.72659 1.93620 1.74820 1.59180 1.66270 1.93619 1.86496 1.32488 1.80654 1.32028 1.14490 0.95405 1.28323 1.21579 0.88804 0.98723 0.92159 1.21581 0.97185 0.93827 0.96736 1.22127 0.96383 0.86245 1.03055 1.26735 0.99874 0.47838 0.90609 2.00000 1.29355 1.93860 1.91783 1.99917 1.46426 1.74757 1.97813 1.99925 1.18846 1.94531 1.99813 1.99922 1.38196 1.98770 1.79293 1.99919 1.57663 1.89746 1.70004 1.21295 0.89962 0.98143 0.92585 1.18340 0.78094 0.86871 0.85034 1.90688 1.60787 1.19342 1.86510 1.90692 1.61351 1.65616 1.43604 0.90080 0.94225 0.94885 0.91368 0.91713 0.92738 0.73665 0.80374 0.79708 0.79458 0.78990 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 680. 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 0.03 0.52 10.82 101.05 1.09 1.61 16 2 O -0.36 -6.97 9.48 -35.23 -0.33 -7.30 16 3 C 0.10 1.74 2.55 -26.73 -0.07 1.67 16 4 H 0.07 1.23 7.79 -51.93 -0.40 0.83 16 5 C -0.17 -2.37 9.31 37.16 0.35 -2.02 16 6 C 0.07 1.44 2.68 -69.08 -0.18 1.25 16 7 H 0.09 1.67 7.50 -51.93 -0.39 1.28 16 8 N -1.07 -18.65 4.20 -5.88 -0.02 -18.68 16 9 S 2.70 42.05 5.72 -107.50 -0.61 41.43 16 10 O -0.95 -16.01 17.28 -57.17 -0.99 -17.00 16 11 O -0.94 -14.65 16.63 -57.17 -0.95 -15.60 16 12 C -0.62 -9.45 5.94 -39.58 -0.24 -9.68 16 13 C 0.01 0.07 9.52 -39.58 -0.38 -0.30 16 14 C -0.08 -0.78 10.05 -39.58 -0.40 -1.18 16 15 C -0.06 -0.76 8.62 -39.59 -0.34 -1.10 16 16 C 0.36 5.87 4.82 -39.59 -0.19 5.68 16 17 F -0.15 -3.50 16.66 2.25 0.04 -3.46 16 18 F -0.19 -3.71 15.31 2.25 0.03 -3.67 16 19 F -0.13 -2.99 15.31 2.25 0.03 -2.96 16 20 F -0.16 -3.46 15.32 2.25 0.03 -3.42 16 21 F -0.18 -3.61 15.31 2.25 0.03 -3.57 16 22 C 0.00 -0.02 8.10 -39.58 -0.32 -0.34 16 23 C 0.48 12.80 6.77 36.01 0.24 13.05 16 24 O -0.66 -19.74 17.51 -20.57 -0.36 -20.10 16 25 O -0.70 -20.51 18.00 -20.23 -0.36 -20.88 16 26 H 0.08 1.11 8.14 -51.93 -0.42 0.69 16 27 H 0.04 0.61 8.09 -51.93 -0.42 0.19 16 28 H 0.03 0.40 7.87 -51.93 -0.41 -0.01 16 29 H 0.07 0.84 8.14 -51.93 -0.42 0.42 16 30 H 0.06 0.86 7.38 -51.93 -0.38 0.48 16 31 H 0.05 0.64 7.87 -51.93 -0.41 0.23 16 32 H 0.43 7.17 8.45 -34.47 -0.29 6.88 16 33 H 0.18 1.84 7.62 -52.48 -0.40 1.44 16 34 H 0.19 1.06 8.06 -52.48 -0.42 0.63 16 35 H 0.19 1.90 7.40 -52.48 -0.39 1.51 16 36 H 0.19 3.08 6.96 -52.49 -0.37 2.71 16 LS Contribution 347.18 15.07 5.23 5.23 Total: -1.00 -40.26 347.18 -3.79 -44.05 By element: Atomic # 1 Polarization: 22.41 SS G_CDS: -5.13 Total: 17.28 kcal Atomic # 6 Polarization: 9.07 SS G_CDS: -0.43 Total: 8.64 kcal Atomic # 7 Polarization: -18.65 SS G_CDS: -0.02 Total: -18.68 kcal Atomic # 8 Polarization: -77.88 SS G_CDS: -3.00 Total: -80.88 kcal Atomic # 9 Polarization: -17.26 SS G_CDS: 0.18 Total: -17.08 kcal Atomic # 16 Polarization: 42.05 SS G_CDS: -0.61 Total: 41.43 kcal Total LS contribution 5.23 Total: 5.23 kcal Total: -40.26 -3.79 -44.05 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. REAL300008263512.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 207.663 kcal (2) G-P(sol) polarization free energy of solvation -40.264 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 167.400 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.789 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.053 kcal (6) G-S(sol) free energy of system = (1) + (5) 163.610 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.94 seconds