Wall clock time and date at job start Mon Jan 13 2020 20:16:15 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 1.38236 * 120.00306 * 270.27260 * 10 7 2 12 12 C 1.38235 * 120.00340 * 180.02562 * 11 10 7 13 13 C 1.38233 * 119.99928 * 359.97438 * 12 11 10 14 Xx 1.81002 * 119.99933 * 179.97438 * 13 12 11 15 14 F 8.58396 * 103.50529 * 245.41763 * 2 1 3 16 15 F 1.60992 * 89.99793 * 134.99829 * 14 13 12 17 16 F 1.61007 * 89.99914 * 315.00012 * 14 13 12 18 17 F 1.61000 * 90.00024 * 225.00209 * 14 13 12 19 18 F 1.61007 * 90.00023 * 44.99777 * 14 13 12 20 19 C 1.38226 * 119.99931 * 359.95662 * 13 12 11 21 20 C 1.38234 * 120.00193 * 90.00169 * 10 7 2 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 1.08012 * 119.99652 * 359.97438 * 11 10 7 28 27 H 1.07999 * 119.99649 * 179.97438 * 12 11 10 29 28 H 1.08005 * 120.00272 * 180.02562 * 20 13 12 30 29 H 1.07998 * 120.00042 * 0.20509 * 21 10 7 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 1.6168 -2.6578 -2.3438 12 6 1.8217 -3.0131 -3.6639 13 6 2.9634 -2.5966 -4.3226 14 9 3.4697 -3.4722 -7.5901 15 9 3.6808 -1.5535 -6.3878 16 9 2.7831 -4.5715 -5.7139 17 9 4.7596 -3.4412 -5.7114 18 9 1.7043 -2.6839 -6.3903 19 6 3.8998 -1.8242 -3.6614 20 6 3.6930 -1.4653 -2.3425 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 0.7249 -2.9835 -1.8291 27 1 1.0897 -3.6161 -4.1806 28 1 4.7917 -1.4984 -4.1761 29 1 4.4246 -0.8618 -1.8260 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. 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 REAL300007574080.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 20:16:15 Heat of formation + Delta-G solvation = 220.740745 kcal Electronic energy + Delta-G solvation = -27909.264984 eV Core-core repulsion = 22549.703457 eV Total energy + Delta-G solvation = -5359.561527 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 322.036 amu Computer time = 11.17 seconds Orbital eigenvalues (eV) -43.90151 -43.52057 -42.92727 -42.74465 -42.24125 -40.39994 -37.58191 -37.21418 -35.77764 -35.08076 -32.43582 -32.29812 -32.04559 -27.90562 -24.70295 -24.03003 -23.62425 -19.63488 -18.79049 -17.68410 -17.27752 -16.74854 -15.91736 -15.67804 -15.55961 -14.82432 -14.69373 -14.45483 -14.26377 -14.17432 -14.07413 -13.82535 -13.62793 -13.57768 -13.18354 -12.98991 -12.84987 -12.76083 -12.73435 -12.67218 -12.54060 -12.45131 -12.38411 -12.18717 -12.01738 -11.98144 -11.64725 -11.45187 -11.27943 -10.97275 -10.81329 -10.45921 -10.33189 -10.04451 -9.29255 -7.78205 -7.65047 -7.08339 -4.44390 -3.66780 -2.62747 -0.57287 -0.02268 0.26385 2.10681 3.06227 3.27099 3.45407 3.65248 3.76155 4.03468 4.44472 4.51192 4.53976 4.80392 4.82513 4.96483 5.10090 5.34411 5.36561 5.59552 5.92259 6.06217 6.23560 6.43189 6.55535 6.81844 10.40569 10.76089 Molecular weight = 322.04amu Principal moments of inertia in cm(-1) A = 0.024295 B = 0.003979 C = 0.003832 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1152.236571 B = 7035.274903 C = 7305.389189 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 -0.959 5.959 3 C 0.051 3.949 4 C 0.483 3.517 5 O -0.681 6.681 6 O -0.695 6.695 7 S 2.689 3.311 8 O -0.926 6.926 9 O -0.944 6.944 10 C -0.669 4.669 11 C 0.028 3.972 12 C -0.124 4.124 13 C 0.361 3.639 14 F -0.109 7.109 15 F -0.116 7.116 16 F -0.277 7.277 17 F -0.174 7.174 18 F -0.064 7.064 19 C -0.123 4.123 20 C 0.032 3.968 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 0.081 0.919 26 H 0.190 0.810 27 H 0.186 0.814 28 H 0.187 0.813 29 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.203 -8.699 -13.319 16.228 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 -0.801 5.801 3 C -0.076 4.076 4 C 0.316 3.684 5 O -0.596 6.596 6 O -0.611 6.611 7 S 2.770 3.230 8 O -0.916 6.916 9 O -0.934 6.934 10 C -0.748 4.748 11 C 0.009 3.991 12 C -0.142 4.142 13 C 0.353 3.647 14 F -0.109 7.109 15 F -0.113 7.113 16 F -0.272 7.272 17 F -0.172 7.172 18 F -0.063 7.063 19 C -0.141 4.141 20 C 0.013 3.987 21 H 0.065 0.935 22 H 0.098 0.902 23 H 0.102 0.898 24 H 0.098 0.902 25 H 0.099 0.901 26 H 0.207 0.793 27 H 0.203 0.797 28 H 0.204 0.796 29 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges -2.887 -9.038 -12.272 15.512 hybrid contribution 0.160 -0.410 -2.545 2.583 sum -2.727 -9.448 -14.818 17.784 Atomic orbital electron populations 1.21532 0.78221 1.05191 1.00450 1.56746 1.15133 1.20611 1.87566 1.22911 0.94899 0.83546 1.06251 1.18465 0.79392 0.84062 0.86460 1.90641 1.58704 1.64134 1.46121 1.90685 1.53566 1.30403 1.86450 1.02745 0.74223 0.73154 0.72843 1.93638 1.40254 1.84072 1.73599 1.93562 1.65848 1.59576 1.74394 1.32643 1.02140 1.08953 1.31017 1.21319 0.98668 0.90950 0.88148 1.22002 0.96965 1.02830 0.92394 1.27542 0.95151 0.95706 0.46330 1.99975 1.98470 1.99027 1.13422 1.99941 1.29565 1.85832 1.95995 1.99938 1.73645 1.86452 1.67214 1.99918 1.35111 1.95964 1.86162 1.99931 1.14343 1.94671 1.97356 1.21922 1.01166 0.98808 0.92204 1.21366 0.95640 0.93938 0.87710 0.93536 0.90197 0.89754 0.90244 0.90103 0.79288 0.79677 0.79644 0.79064 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 323. 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 1.26 10.67 59.85 0.64 1.90 15 2 N -0.96 -16.30 2.67 -123.05 -0.33 -16.62 15 3 C 0.05 1.04 5.88 -5.20 -0.03 1.01 15 4 C 0.48 14.36 8.12 36.01 0.29 14.65 15 5 O -0.68 -22.20 17.32 -20.22 -0.35 -22.55 15 6 O -0.70 -23.33 18.00 -20.23 -0.36 -23.69 15 7 S 2.69 41.31 5.65 -107.50 -0.61 40.70 15 8 O -0.93 -17.77 16.25 -57.17 -0.93 -18.70 15 9 O -0.94 -15.41 15.89 -57.17 -0.91 -16.31 15 10 C -0.67 -6.56 5.97 -39.58 -0.24 -6.80 15 11 C 0.03 0.20 9.52 -39.58 -0.38 -0.17 15 12 C -0.12 -0.95 8.62 -39.58 -0.34 -1.30 15 13 C 0.36 3.60 4.82 -39.59 -0.19 3.41 15 14 F -0.11 -1.91 16.67 2.25 0.04 -1.87 15 15 F -0.12 -1.59 15.30 2.25 0.03 -1.55 15 16 F -0.28 -4.49 15.32 2.25 0.03 -4.45 15 17 F -0.17 -2.71 15.32 2.25 0.03 -2.67 15 18 F -0.06 -0.86 15.31 2.25 0.03 -0.83 15 19 C -0.12 -1.01 8.62 -39.58 -0.34 -1.35 15 20 C 0.03 0.27 9.52 -39.58 -0.38 -0.11 15 21 H 0.05 0.43 8.14 -51.93 -0.42 0.01 15 22 H 0.08 1.04 7.02 -51.93 -0.36 0.68 15 23 H 0.08 1.30 8.07 -51.93 -0.42 0.88 15 24 H 0.08 1.41 7.61 -51.93 -0.40 1.02 15 25 H 0.08 1.43 8.11 -51.93 -0.42 1.01 15 26 H 0.19 0.92 7.62 -52.48 -0.40 0.52 15 27 H 0.19 1.12 7.40 -52.49 -0.39 0.73 15 28 H 0.19 1.22 7.40 -52.48 -0.39 0.83 15 29 H 0.19 1.33 7.62 -52.49 -0.40 0.93 15 LS Contribution 294.44 15.07 4.44 4.44 Total: -1.00 -42.81 294.44 -3.44 -46.25 By element: Atomic # 1 Polarization: 10.21 SS G_CDS: -3.60 Total: 6.61 kcal Atomic # 6 Polarization: 12.22 SS G_CDS: -0.96 Total: 11.26 kcal Atomic # 7 Polarization: -16.30 SS G_CDS: -0.33 Total: -16.62 kcal Atomic # 8 Polarization: -78.70 SS G_CDS: -2.55 Total: -81.26 kcal Atomic # 9 Polarization: -11.55 SS G_CDS: 0.18 Total: -11.38 kcal Atomic # 16 Polarization: 41.31 SS G_CDS: -0.61 Total: 40.70 kcal Total LS contribution 4.44 Total: 4.44 kcal Total: -42.81 -3.44 -46.25 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. REAL300007574080.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 266.992 kcal (2) G-P(sol) polarization free energy of solvation -42.813 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 224.179 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) -46.251 kcal (6) G-S(sol) free energy of system = (1) + (5) 220.741 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.17 seconds