Wall clock time and date at job start Thu Jan 16 2020 19:36:10 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 C 1.53000 * 1 3 3 C 1.50694 * 109.87570 * 2 1 4 4 O 1.21924 * 119.99833 * 125.86024 * 3 2 1 5 5 O 1.21925 * 120.00562 * 305.86405 * 3 2 1 6 6 C 1.54328 * 109.88236 * 238.82771 * 2 1 3 7 7 C 1.55163 * 102.94112 * 262.77964 * 6 2 1 8 8 C 1.54915 * 101.57896 * 324.49270 * 7 6 2 9 9 N 1.47025 * 109.88392 * 121.02251 * 2 1 3 10 10 S 1.65604 * 125.64279 * 300.45293 * 9 2 1 11 11 O 1.42092 * 106.39871 * 209.35360 * 10 9 2 12 12 O 1.42101 * 106.40268 * 342.27509 * 10 9 2 13 13 C 1.76199 * 107.21531 * 95.81434 * 10 9 2 14 14 C 1.38215 * 120.00082 * 264.52846 * 13 10 9 15 15 C 1.38254 * 120.00094 * 179.97438 * 14 13 10 16 16 C 1.38217 * 120.00143 * 359.97438 * 15 14 13 17 17 C 1.38257 * 119.99856 * 359.97401 * 16 15 14 18 Xx 1.81001 * 119.99980 * 179.97438 * 17 16 15 19 18 F 8.56074 * 79.96094 * 140.55437 * 2 1 3 20 19 F 1.61004 * 90.00018 * 314.99938 * 18 17 16 21 20 F 1.61001 * 89.99670 * 135.00063 * 18 17 16 22 21 F 1.61001 * 89.99863 * 45.00025 * 18 17 16 23 22 F 1.61004 * 89.99824 * 225.00141 * 18 17 16 24 23 C 1.38218 * 120.00076 * 359.81431 * 17 16 15 25 24 H 1.08997 * 109.46821 * 298.98325 * 1 2 3 26 25 H 1.08997 * 109.46855 * 58.98152 * 1 2 3 27 26 H 1.08999 * 109.47064 * 178.97935 * 1 2 3 28 27 H 1.09005 * 110.72002 * 21.14169 * 6 2 1 29 28 H 1.08998 * 110.72246 * 144.41313 * 6 2 1 30 29 H 1.08996 * 111.00697 * 82.57030 * 7 6 2 31 30 H 1.08998 * 110.99727 * 206.42344 * 7 6 2 32 31 H 1.08995 * 110.36010 * 155.85103 * 8 7 6 33 32 H 1.08991 * 110.36558 * 278.17319 * 8 7 6 34 33 H 1.08000 * 119.99676 * 359.97438 * 14 13 10 35 34 H 1.08003 * 119.99835 * 179.97438 * 15 14 13 36 35 H 1.07999 * 120.00040 * 179.97438 * 16 15 14 37 36 H 1.07998 * 120.00041 * 179.97438 * 24 17 16 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 6 1.5300 0.0000 0.0000 3 6 2.0423 1.4172 0.0000 4 8 2.8313 1.7802 0.8558 5 8 1.6679 2.2009 -0.8557 6 6 2.0549 -0.7512 -1.2417 7 6 2.3518 -2.1705 -0.6895 8 6 2.8568 -1.8489 0.7393 9 7 2.0301 -0.7126 1.1848 10 16 1.7168 -0.3056 2.7592 11 8 2.8410 -0.7337 3.5155 12 8 1.2579 1.0391 2.7424 13 6 0.3553 -1.2895 3.2912 14 6 -0.9287 -0.7811 3.2342 15 6 -1.9970 -1.5533 3.6511 16 6 -1.7812 -2.8338 4.1244 17 6 -0.4969 -3.3427 4.1805 18 9 0.0377 -6.5096 5.3558 19 9 -1.2160 -4.7340 6.0286 20 9 0.7878 -5.3046 3.5734 21 9 -1.4490 -5.5546 3.9175 22 9 1.0208 -4.4840 5.6845 23 6 0.5708 -2.5724 3.7596 24 1 -0.3633 0.4980 0.8990 25 1 -0.3633 0.5296 -0.8807 26 1 -0.3633 -1.0275 -0.0183 27 1 1.2918 -0.7917 -2.0191 28 1 2.9657 -0.2854 -1.6179 29 1 1.4451 -2.7746 -0.6567 30 1 3.1269 -2.6636 -1.2761 31 1 2.7088 -2.7062 1.3958 32 1 3.9091 -1.5659 0.7148 33 1 -1.0974 0.2193 2.8639 34 1 -3.0003 -1.1558 3.6069 35 1 -2.6157 -3.4368 4.4505 36 1 1.5740 -2.9697 3.8038 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300017145121.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 19:36:10 Heat of formation + Delta-G solvation = 217.443373 kcal Electronic energy + Delta-G solvation = -35208.007365 eV Core-core repulsion = 29409.001475 eV Total energy + Delta-G solvation = -5799.005890 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 31.29 seconds Orbital eigenvalues (eV) -43.15513 -43.01039 -42.91566 -42.80843 -42.54131 -40.42989 -39.05015 -37.06958 -36.09216 -35.53704 -32.59503 -32.42533 -31.92977 -30.71229 -30.51622 -25.50226 -24.35147 -23.46686 -22.34002 -20.92058 -19.48139 -18.71216 -17.80684 -16.75909 -16.69876 -16.27580 -15.67766 -15.17918 -14.87739 -14.65036 -14.26078 -14.11052 -13.85678 -13.62923 -13.53659 -13.33774 -13.28278 -13.27755 -13.07902 -13.03992 -12.93135 -12.92804 -12.87662 -12.68364 -12.60391 -12.54059 -12.34116 -12.13369 -11.86362 -11.75604 -11.68352 -11.63505 -11.34782 -11.26413 -11.15125 -10.92087 -10.81712 -10.76993 -10.57652 -10.29835 -10.19143 -10.10688 -9.00339 -7.70797 -7.55180 -6.99061 -4.06105 -3.55712 -2.60281 -0.46764 -0.15164 0.37425 2.14413 3.13681 3.24022 3.46685 3.86898 3.92820 3.99323 4.05639 4.54761 4.57585 4.72661 4.78879 4.97697 5.00732 5.17440 5.21015 5.33800 5.46230 5.57342 5.66953 5.78612 5.89041 5.99629 6.10515 6.24106 6.35362 6.36285 6.43708 6.74621 6.85885 6.92754 10.47825 10.83570 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.016432 B = 0.004104 C = 0.003950 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1703.633352 B = 6820.216167 C = 7086.484811 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.152 4.152 2 C 0.102 3.898 3 C 0.499 3.501 4 O -0.673 6.673 5 O -0.688 6.688 6 C -0.098 4.098 7 C -0.132 4.132 8 C 0.119 3.881 9 N -0.968 5.968 10 S 2.704 3.296 11 O -0.942 6.942 12 O -0.893 6.893 13 C -0.629 4.629 14 C -0.006 4.006 15 C -0.078 4.078 16 C -0.066 4.066 17 C 0.344 3.656 18 F -0.135 7.135 19 F -0.178 7.178 20 F -0.158 7.158 21 F -0.174 7.174 22 F -0.152 7.152 23 C -0.016 4.016 24 H 0.050 0.950 25 H 0.082 0.918 26 H 0.048 0.952 27 H 0.077 0.923 28 H 0.075 0.925 29 H 0.071 0.929 30 H 0.079 0.921 31 H 0.065 0.935 32 H 0.076 0.924 33 H 0.185 0.815 34 H 0.186 0.814 35 H 0.186 0.814 36 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.436 -9.556 3.430 14.560 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 -0.210 4.210 2 C 0.013 3.987 3 C 0.332 3.668 4 O -0.587 6.587 5 O -0.604 6.604 6 C -0.137 4.137 7 C -0.171 4.171 8 C -0.006 4.006 9 N -0.809 5.809 10 S 2.784 3.216 11 O -0.932 6.932 12 O -0.883 6.883 13 C -0.705 4.705 14 C -0.025 4.025 15 C -0.096 4.096 16 C -0.084 4.084 17 C 0.337 3.663 18 F -0.135 7.135 19 F -0.175 7.175 20 F -0.156 7.156 21 F -0.172 7.172 22 F -0.151 7.151 23 C -0.034 4.034 24 H 0.069 0.931 25 H 0.100 0.900 26 H 0.067 0.933 27 H 0.096 0.904 28 H 0.093 0.907 29 H 0.090 0.910 30 H 0.098 0.902 31 H 0.084 0.916 32 H 0.095 0.905 33 H 0.202 0.798 34 H 0.203 0.797 35 H 0.203 0.797 36 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges -9.943 -8.539 4.064 13.722 hybrid contribution -0.521 -2.388 0.513 2.497 sum -10.465 -10.926 4.577 15.806 Atomic orbital electron populations 1.22130 0.95086 1.00279 1.03522 1.22570 0.93855 0.99211 0.83018 1.18098 0.80973 0.84386 0.83375 1.90648 1.42979 1.79550 1.45508 1.90660 1.68249 1.54994 1.46473 1.22394 1.01955 0.93308 0.96059 1.22810 1.01278 0.97616 0.95369 1.22029 0.95821 0.87003 0.95774 1.58240 1.61205 1.40164 1.21251 1.02466 0.73511 0.73595 0.72033 1.93579 1.46783 1.83297 1.69569 1.93679 1.81351 1.27940 1.85302 1.33113 1.21006 1.03626 1.12768 1.21791 0.89838 1.01546 0.89280 1.21713 1.02086 0.88084 0.97728 1.22077 0.95376 0.94584 0.96330 1.27009 0.93671 0.43958 1.01640 1.99998 1.27407 1.90419 1.95708 1.99921 1.31327 1.98261 1.88038 1.99921 1.41755 1.93268 1.80692 1.99921 1.22402 1.96632 1.98240 1.99922 1.33512 1.82873 1.98744 1.21394 1.01834 0.88393 0.91796 0.93091 0.89952 0.93334 0.90392 0.90660 0.91020 0.90207 0.91624 0.90547 0.79779 0.79660 0.79660 0.79529 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 576. 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 -0.15 -2.56 8.30 37.16 0.31 -2.25 16 2 C 0.10 2.13 0.77 -131.99 -0.10 2.03 16 3 C 0.50 14.60 5.94 36.00 0.21 14.81 16 4 O -0.67 -21.98 15.36 -26.89 -0.41 -22.39 16 5 O -0.69 -22.35 17.67 -20.23 -0.36 -22.71 16 6 C -0.10 -1.69 6.01 -24.89 -0.15 -1.84 16 7 C -0.13 -1.72 7.09 -24.58 -0.17 -1.89 16 8 C 0.12 1.80 7.04 -2.53 -0.02 1.78 16 9 N -0.97 -17.98 2.81 -98.88 -0.28 -18.26 16 10 S 2.70 49.28 5.01 -107.50 -0.54 48.75 16 11 O -0.94 -18.70 17.10 -57.17 -0.98 -19.68 16 12 O -0.89 -19.56 13.66 -65.81 -0.90 -20.45 16 13 C -0.63 -7.63 5.97 -39.58 -0.24 -7.87 16 14 C -0.01 -0.05 9.08 -39.58 -0.36 -0.41 16 15 C -0.08 -0.41 10.05 -39.58 -0.40 -0.80 16 16 C -0.07 -0.48 8.62 -39.58 -0.34 -0.82 16 17 C 0.34 3.95 4.82 -39.58 -0.19 3.76 16 18 F -0.14 -2.65 16.66 2.25 0.04 -2.61 16 19 F -0.18 -2.84 15.31 2.25 0.03 -2.80 16 20 F -0.16 -2.66 15.31 2.25 0.03 -2.62 16 21 F -0.17 -2.75 15.32 2.25 0.03 -2.71 16 22 F -0.15 -2.65 15.31 2.25 0.03 -2.61 16 23 C -0.02 -0.19 8.10 -39.58 -0.32 -0.51 16 24 H 0.05 0.82 5.73 -51.93 -0.30 0.52 16 25 H 0.08 1.45 8.00 -51.93 -0.42 1.03 16 26 H 0.05 0.61 8.14 -51.93 -0.42 0.19 16 27 H 0.08 1.20 7.83 -51.93 -0.41 0.79 16 28 H 0.07 1.44 7.85 -51.93 -0.41 1.03 16 29 H 0.07 0.80 8.14 -51.93 -0.42 0.37 16 30 H 0.08 0.87 8.14 -51.93 -0.42 0.45 16 31 H 0.07 0.79 8.14 -51.93 -0.42 0.36 16 32 H 0.08 1.20 8.14 -51.93 -0.42 0.78 16 33 H 0.19 1.46 6.60 -52.49 -0.35 1.11 16 34 H 0.19 0.14 8.06 -52.48 -0.42 -0.29 16 35 H 0.19 0.99 7.40 -52.49 -0.39 0.61 16 36 H 0.19 2.24 7.09 -52.49 -0.37 1.87 16 LS Contribution 330.57 15.07 4.98 4.98 Total: -1.00 -43.07 330.57 -5.24 -48.32 By element: Atomic # 1 Polarization: 14.01 SS G_CDS: -5.17 Total: 8.83 kcal Atomic # 6 Polarization: 7.74 SS G_CDS: -1.77 Total: 5.98 kcal Atomic # 7 Polarization: -17.98 SS G_CDS: -0.28 Total: -18.26 kcal Atomic # 8 Polarization: -82.59 SS G_CDS: -2.65 Total: -85.23 kcal Atomic # 9 Polarization: -13.54 SS G_CDS: 0.18 Total: -13.36 kcal Atomic # 16 Polarization: 49.28 SS G_CDS: -0.54 Total: 48.75 kcal Total LS contribution 4.98 Total: 4.98 kcal Total: -43.07 -5.24 -48.32 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. REAL300017145121.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 265.762 kcal (2) G-P(sol) polarization free energy of solvation -43.073 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 222.688 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.245 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.318 kcal (6) G-S(sol) free energy of system = (1) + (5) 217.443 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.30 seconds