Wall clock time and date at job start Mon Jan 13 2020 20:15:44 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 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50700 * 109.47432 * 84.99478 * 3 2 1 5 5 O 1.21917 * 119.99856 * 0.02562 * 4 3 2 6 6 O 1.21922 * 120.00060 * 179.97438 * 4 3 2 7 7 S 1.65599 * 120.00145 * 179.97438 * 2 1 3 8 8 O 1.42101 * 106.40069 * 203.54073 * 7 2 1 9 9 O 1.42101 * 106.40241 * 336.46277 * 7 2 1 10 10 C 1.76196 * 107.21563 * 90.00239 * 7 2 1 11 11 C 1.38219 * 120.00195 * 270.27289 * 10 7 2 12 12 C 1.38254 * 120.00216 * 179.97438 * 11 10 7 13 13 C 1.38217 * 119.99931 * 359.97438 * 12 11 10 14 14 C 1.38257 * 119.99804 * 359.97192 * 13 12 11 15 Xx 1.81001 * 119.99377 * 179.97438 * 14 13 12 16 15 F 7.50251 * 134.51080 * 261.49248 * 2 1 3 17 16 F 1.60994 * 90.00309 * 314.99885 * 15 14 13 18 17 F 1.61006 * 89.99912 * 135.00277 * 15 14 13 19 18 F 1.60994 * 90.00296 * 45.00410 * 15 14 13 20 19 F 1.61005 * 89.99925 * 224.99990 * 15 14 13 21 20 C 1.38212 * 120.00276 * 359.81964 * 14 13 12 22 21 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 23 22 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 24 23 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 25 24 H 1.08995 * 109.47319 * 204.99907 * 3 2 1 26 25 H 1.09007 * 109.47165 * 324.99657 * 3 2 1 27 26 H 1.08001 * 119.99341 * 359.97438 * 11 10 7 28 27 H 1.07998 * 119.99920 * 179.97438 * 12 11 10 29 28 H 1.08003 * 119.99742 * 179.97438 * 13 12 11 30 29 H 1.07999 * 119.99647 * 179.97438 * 21 14 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.3413 1.7658 1.4154 5 8 1.8756 1.1199 2.3386 6 8 2.9242 2.8134 1.6373 7 16 2.2931 -1.4341 0.0006 8 8 3.5760 -1.1564 0.5450 9 8 1.4114 -2.4063 0.5455 10 6 2.5539 -1.8864 -1.6822 11 6 1.6169 -2.6577 -2.3437 12 6 1.8213 -3.0121 -3.6643 13 6 2.9624 -2.5949 -4.3232 14 6 3.8991 -1.8225 -3.6618 15 9 6.7246 -0.7915 -5.2913 16 9 5.5855 -2.7566 -5.1288 17 9 5.2021 0.2033 -3.9202 18 9 4.5062 -0.8690 -5.8044 19 9 6.2814 -1.6843 -3.2446 20 6 3.6927 -1.4645 -2.3429 21 1 -0.3633 -0.0001 -1.0277 22 1 -0.3633 -0.8900 0.5139 23 1 -0.3634 0.8900 0.5138 24 1 3.1857 1.1178 -0.4343 25 1 1.6501 2.0043 -0.5895 26 1 0.7251 -2.9833 -1.8289 27 1 1.0893 -3.6151 -4.1811 28 1 3.1222 -2.8722 -5.3547 29 1 4.4247 -0.8615 -1.8262 RHF calculation, no. of doubly occupied orbitals= 58 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300007574079.mol2 30 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 20:15:44 Heat of formation + Delta-G solvation = 220.373345 kcal Electronic energy + Delta-G solvation = -28435.186645 eV Core-core repulsion = 23075.609187 eV Total energy + Delta-G solvation = -5359.577459 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 322.036 amu Computer time = 6.14 seconds Orbital eigenvalues (eV) -43.40984 -43.35262 -42.83592 -42.60348 -42.36601 -40.36621 -37.51912 -37.17849 -35.74493 -35.03027 -32.53093 -32.21119 -31.87195 -27.84878 -24.72799 -24.18381 -23.40731 -19.28262 -18.63916 -17.81909 -17.26063 -16.74872 -16.68053 -15.55455 -15.19060 -14.58652 -14.45555 -14.26190 -14.21153 -14.13751 -13.82954 -13.56156 -13.31595 -13.27665 -13.25025 -13.06399 -12.90850 -12.88110 -12.61288 -12.51344 -12.42556 -12.36490 -12.23486 -12.06684 -11.99056 -11.94133 -11.45066 -11.30450 -11.21983 -10.99334 -10.79003 -10.56531 -10.23733 -9.92071 -9.24521 -7.71138 -7.58040 -7.01656 -4.06675 -3.71744 -2.43929 -0.43967 -0.07976 0.29016 2.17171 3.07655 3.32156 3.50311 3.76083 3.90121 4.00421 4.05457 4.56566 4.63877 4.87597 5.00772 5.02017 5.09690 5.35583 5.41548 5.62557 5.95858 6.13932 6.28751 6.51330 6.61031 6.87409 10.46951 10.83159 Molecular weight = 322.04amu Principal moments of inertia in cm(-1) A = 0.016809 B = 0.005377 C = 0.004636 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1665.373751 B = 5206.053649 C = 6038.295705 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.092 3.908 2 N -0.958 5.958 3 C 0.049 3.951 4 C 0.484 3.516 5 O -0.682 6.682 6 O -0.693 6.693 7 S 2.685 3.315 8 O -0.922 6.922 9 O -0.940 6.940 10 C -0.633 4.633 11 C -0.008 4.008 12 C -0.088 4.088 13 C -0.063 4.063 14 C 0.338 3.662 15 F -0.009 7.009 16 F -0.132 7.132 17 F -0.158 7.158 18 F -0.251 7.251 19 F -0.204 7.204 20 C -0.014 4.014 21 H 0.046 0.954 22 H 0.079 0.921 23 H 0.084 0.916 24 H 0.079 0.921 25 H 0.082 0.918 26 H 0.179 0.821 27 H 0.183 0.817 28 H 0.183 0.817 29 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.461 -13.834 -16.211 22.270 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 -0.054 4.054 2 N -0.799 5.799 3 C -0.078 4.078 4 C 0.318 3.682 5 O -0.597 6.597 6 O -0.609 6.609 7 S 2.766 3.234 8 O -0.912 6.912 9 O -0.930 6.930 10 C -0.710 4.710 11 C -0.027 4.027 12 C -0.106 4.106 13 C -0.081 4.081 14 C 0.330 3.670 15 F -0.009 7.009 16 F -0.131 7.131 17 F -0.157 7.157 18 F -0.248 7.248 19 F -0.200 7.200 20 C -0.033 4.033 21 H 0.065 0.935 22 H 0.098 0.902 23 H 0.103 0.897 24 H 0.098 0.902 25 H 0.100 0.900 26 H 0.197 0.803 27 H 0.200 0.800 28 H 0.200 0.800 29 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges -6.147 -14.151 -15.165 21.634 hybrid contribution 1.106 0.448 -1.961 2.296 sum -5.041 -13.703 -17.126 22.506 Atomic orbital electron populations 1.21535 0.78213 1.05194 1.00426 1.56753 1.15138 1.20622 1.87421 1.22951 0.95000 0.83458 1.06359 1.18437 0.79368 0.84064 0.86377 1.90630 1.58821 1.64163 1.46085 1.90685 1.53459 1.30382 1.86390 1.02935 0.74307 0.73290 0.72888 1.93656 1.40153 1.83953 1.73405 1.93565 1.65861 1.59636 1.73951 1.32730 0.98372 1.10877 1.29044 1.21621 0.97711 0.89448 0.93909 1.21642 0.94054 1.00672 0.94210 1.22100 0.88436 0.93156 1.04427 1.26836 0.59947 0.98315 0.81949 1.99966 1.40672 1.92386 1.67857 1.99957 1.72412 1.95470 1.45297 1.99918 1.52429 1.91064 1.72255 1.99924 1.79462 1.61219 1.84174 1.99929 1.85593 1.85139 1.49375 1.21485 0.96082 0.96030 0.89693 0.93547 0.90204 0.89699 0.90239 0.90015 0.80337 0.80031 0.80030 0.79127 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 169. 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 0.09 1.33 10.67 59.85 0.64 1.97 15 2 N -0.96 -17.66 2.67 -123.05 -0.33 -17.99 15 3 C 0.05 1.11 5.88 -5.20 -0.03 1.08 15 4 C 0.48 15.14 8.12 36.01 0.29 15.43 15 5 O -0.68 -23.00 17.32 -20.22 -0.35 -23.35 15 6 O -0.69 -24.34 18.00 -20.23 -0.36 -24.70 15 7 S 2.69 45.49 5.65 -107.50 -0.61 44.89 15 8 O -0.92 -19.81 16.25 -57.17 -0.93 -20.73 15 9 O -0.94 -15.96 15.89 -57.17 -0.91 -16.87 15 10 C -0.63 -7.21 5.97 -39.58 -0.24 -7.44 15 11 C -0.01 -0.06 9.52 -39.58 -0.38 -0.43 15 12 C -0.09 -0.38 10.05 -39.58 -0.40 -0.78 15 13 C -0.06 -0.46 8.62 -39.58 -0.34 -0.80 15 14 C 0.34 4.03 4.82 -39.58 -0.19 3.84 15 15 F -0.01 -0.16 16.67 2.25 0.04 -0.13 15 16 F -0.13 -2.00 15.31 2.25 0.03 -1.96 15 17 F -0.16 -2.89 15.31 2.25 0.03 -2.86 15 18 F -0.25 -4.11 15.32 2.25 0.03 -4.07 15 19 F -0.20 -3.67 15.31 2.25 0.03 -3.64 15 20 C -0.01 -0.18 8.10 -39.58 -0.32 -0.50 15 21 H 0.05 0.45 8.14 -51.93 -0.42 0.03 15 22 H 0.08 1.08 7.02 -51.93 -0.36 0.71 15 23 H 0.08 1.37 8.07 -51.93 -0.42 0.95 15 24 H 0.08 1.66 7.61 -51.93 -0.40 1.26 15 25 H 0.08 1.59 8.11 -51.93 -0.42 1.17 15 26 H 0.18 0.77 7.62 -52.49 -0.40 0.37 15 27 H 0.18 -0.05 8.06 -52.49 -0.42 -0.47 15 28 H 0.18 0.98 7.40 -52.48 -0.39 0.59 15 29 H 0.19 2.69 6.96 -52.49 -0.37 2.32 15 LS Contribution 294.44 15.07 4.44 4.44 Total: -1.00 -44.24 294.44 -3.44 -47.68 By element: Atomic # 1 Polarization: 10.53 SS G_CDS: -3.60 Total: 6.93 kcal Atomic # 6 Polarization: 13.33 SS G_CDS: -0.96 Total: 12.37 kcal Atomic # 7 Polarization: -17.66 SS G_CDS: -0.33 Total: -17.99 kcal Atomic # 8 Polarization: -83.11 SS G_CDS: -2.55 Total: -85.66 kcal Atomic # 9 Polarization: -12.83 SS G_CDS: 0.18 Total: -12.66 kcal Atomic # 16 Polarization: 45.49 SS G_CDS: -0.61 Total: 44.89 kcal Total LS contribution 4.44 Total: 4.44 kcal Total: -44.24 -3.44 -47.68 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300007574079.mol2 30 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 268.056 kcal (2) G-P(sol) polarization free energy of solvation -44.244 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 223.811 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.438 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.682 kcal (6) G-S(sol) free energy of system = (1) + (5) 220.373 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.14 seconds