Wall clock time and date at job start Mon Jan 13 2020 22:13:15 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 O 1.42905 * 1 3 3 C 1.42901 * 114.00134 * 2 1 4 4 C 1.52996 * 109.47091 * 179.97438 * 3 2 1 5 5 N 1.46505 * 109.47181 * 295.00523 * 4 3 2 6 6 S 1.65596 * 119.99673 * 215.00130 * 5 4 3 7 7 O 1.42107 * 106.40138 * 178.53742 * 6 5 4 8 8 O 1.42100 * 106.40545 * 311.45582 * 6 5 4 9 9 C 1.76198 * 107.22257 * 64.99561 * 6 5 4 10 10 C 1.38233 * 120.00078 * 270.27540 * 9 6 5 11 11 C 1.38236 * 119.99766 * 179.97438 * 10 9 6 12 12 C 1.38236 * 120.00229 * 359.97382 * 11 10 9 13 Xx 1.81008 * 119.99900 * 179.97438 * 12 11 10 14 13 F 8.78762 * 134.17299 * 221.04543 * 3 1 2 15 14 F 1.61000 * 90.00048 * 135.00002 * 13 12 11 16 15 F 1.61002 * 89.99700 * 315.00242 * 13 12 11 17 16 F 1.61000 * 89.99576 * 225.00087 * 13 12 11 18 17 F 1.61000 * 89.99924 * 45.00143 * 13 12 11 19 18 C 1.38225 * 119.99877 * 359.95810 * 12 11 10 20 19 C 1.38236 * 119.99975 * 89.99549 * 9 6 5 21 20 C 1.50703 * 109.46935 * 55.00002 * 4 3 2 22 21 O 1.21917 * 119.99981 * 70.00260 * 21 4 3 23 22 O 1.21925 * 119.99857 * 249.99597 * 21 4 3 24 23 H 1.09001 * 109.47103 * 300.00246 * 1 2 3 25 24 H 1.09004 * 109.47054 * 59.99750 * 1 2 3 26 25 H 1.09000 * 109.47187 * 179.97438 * 1 2 3 27 26 H 1.08994 * 109.47036 * 300.00109 * 3 2 1 28 27 H 1.09002 * 109.46796 * 60.00253 * 3 2 1 29 28 H 1.09002 * 109.47444 * 175.00243 * 4 3 2 30 29 H 0.97001 * 119.99954 * 34.99669 * 5 4 3 31 30 H 1.07997 * 120.00144 * 359.97438 * 10 9 6 32 31 H 1.08001 * 119.99705 * 179.97438 * 11 10 9 33 32 H 1.08000 * 119.99814 * 180.02562 * 19 12 11 34 33 H 1.08006 * 119.99919 * 0.21524 * 20 9 6 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 2.0103 1.3055 0.0000 4 6 3.5355 1.1846 0.0006 5 7 3.9757 0.5642 1.2527 6 16 5.4005 1.0344 1.9534 7 8 5.5248 0.2830 3.1532 8 8 6.3786 1.0200 0.9227 9 6 5.2131 2.7180 2.4379 10 6 5.5431 3.7314 1.5575 11 6 5.3955 5.0523 1.9375 12 6 4.9174 5.3598 3.1975 13 9 4.5571 8.6271 4.1388 14 9 3.2755 6.7514 4.3094 15 9 6.1741 7.4275 3.0809 16 9 5.4047 6.7562 5.1160 17 9 4.0449 7.4226 2.2743 18 6 4.5861 4.3465 4.0773 19 6 4.7305 3.0256 3.6962 20 6 3.9723 0.3323 -1.1629 21 8 3.8687 0.7557 -2.3015 22 8 4.4295 -0.7806 -0.9656 23 1 -0.3633 0.5139 0.8900 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0277 -0.0005 26 1 1.6887 1.8463 -0.8899 27 1 1.6887 1.8463 0.8900 28 1 3.9787 2.1764 -0.0889 29 1 3.4325 -0.1218 1.6713 30 1 5.9162 3.4912 0.5730 31 1 5.6537 5.8440 1.2498 32 1 4.2121 4.5867 5.0616 33 1 4.4717 2.2338 4.3837 RHF calculation, no. of doubly occupied orbitals= 64 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 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 REAL300007716392.mol2 34 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 22:13:15 Heat of formation + Delta-G solvation = 168.050475 kcal Electronic energy + Delta-G solvation = -32430.226796 eV Core-core repulsion = 26594.160637 eV Total energy + Delta-G solvation = -5836.066159 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 32.89 seconds Orbital eigenvalues (eV) -43.21726 -43.05986 -43.01798 -42.91737 -42.60597 -40.49526 -38.32584 -37.23229 -36.62991 -35.81234 -34.21761 -32.50314 -32.27073 -32.11157 -28.87153 -26.00025 -24.11528 -23.76406 -22.92384 -19.92629 -18.79703 -18.22208 -17.40314 -16.81345 -16.22814 -15.95025 -15.72676 -15.51905 -15.28848 -14.88836 -14.71074 -14.63459 -14.33928 -13.97596 -13.64701 -13.58448 -13.38533 -13.33609 -13.04908 -12.98166 -12.97017 -12.91854 -12.76502 -12.67351 -12.61239 -12.59147 -12.43629 -12.24605 -12.05193 -11.95043 -11.70169 -11.50626 -11.23344 -11.09636 -10.90945 -10.81090 -10.55565 -10.40000 -10.21169 -9.88678 -9.34862 -7.69137 -7.54735 -7.04764 -4.13883 -3.62970 -2.70504 -0.64913 -0.08129 0.26033 2.04945 3.06807 3.16070 3.38536 3.57503 3.68500 3.97663 4.12598 4.40815 4.44503 4.57910 4.76256 4.78270 4.88571 5.07382 5.29584 5.32630 5.49997 5.53616 5.63071 5.77279 5.86209 6.12952 6.34901 6.42121 7.33293 7.50737 10.48672 10.84860 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.014227 B = 0.003674 C = 0.003429 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1967.556733 B = 7619.426236 C = 8164.440031 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.032 3.968 2 O -0.372 6.372 3 C 0.074 3.926 4 C 0.077 3.923 5 N -1.068 6.068 6 S 2.690 3.310 7 O -0.952 6.952 8 O -0.919 6.919 9 C -0.673 4.673 10 C 0.038 3.962 11 C -0.128 4.128 12 C 0.410 3.590 13 F -0.137 7.137 14 F -0.167 7.167 15 F -0.165 7.165 16 F -0.171 7.171 17 F -0.159 7.159 18 C -0.131 4.131 19 C 0.038 3.962 20 C 0.500 3.500 21 O -0.695 6.695 22 O -0.667 6.667 23 H 0.034 0.966 24 H 0.038 0.962 25 H 0.082 0.918 26 H 0.065 0.935 27 H 0.043 0.957 28 H 0.087 0.913 29 H 0.424 0.576 30 H 0.197 0.803 31 H 0.190 0.810 32 H 0.188 0.812 33 H 0.194 0.806 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.788 6.741 11.884 13.945 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 -0.065 4.065 2 O -0.290 6.290 3 C -0.004 4.004 4 C -0.033 4.033 5 N -0.832 5.832 6 S 2.770 3.230 7 O -0.942 6.942 8 O -0.908 6.908 9 C -0.751 4.751 10 C 0.020 3.980 11 C -0.146 4.146 12 C 0.403 3.597 13 F -0.137 7.137 14 F -0.165 7.165 15 F -0.163 7.163 16 F -0.169 7.169 17 F -0.157 7.157 18 C -0.149 4.149 19 C 0.020 3.980 20 C 0.332 3.668 21 O -0.611 6.611 22 O -0.580 6.580 23 H 0.053 0.947 24 H 0.057 0.943 25 H 0.101 0.899 26 H 0.083 0.917 27 H 0.061 0.939 28 H 0.105 0.895 29 H 0.261 0.739 30 H 0.214 0.786 31 H 0.207 0.793 32 H 0.205 0.795 33 H 0.211 0.789 Dipole moment (debyes) X Y Z Total from point charges -1.699 6.007 11.589 13.163 hybrid contribution -1.181 2.482 1.002 2.925 sum -2.880 8.489 12.591 15.456 Atomic orbital electron populations 1.22703 0.82055 1.02425 0.99337 1.88058 1.18604 1.27178 1.95162 1.22539 0.92722 0.85257 0.99915 1.22600 0.93991 0.98687 0.87987 1.54862 1.43582 1.51339 1.33439 1.02661 0.74128 0.72471 0.73754 1.93590 1.85736 1.67431 1.47455 1.93690 1.56715 1.84512 1.55918 1.32525 1.10552 1.29403 1.02662 1.21482 0.90911 0.85150 1.00503 1.22013 1.00897 0.97829 0.93834 1.27258 1.01962 0.38953 0.91491 2.00000 1.90160 1.92950 1.30604 1.99921 1.74130 1.81679 1.60804 1.99921 1.70486 1.97234 1.48701 1.99920 1.99702 1.81394 1.35858 1.99922 1.98991 1.97217 1.19608 1.21956 1.02793 0.86480 1.03687 1.21291 0.90652 0.91625 0.94432 1.18040 0.78225 0.85188 0.85345 1.90677 1.67032 1.78694 1.24698 1.90643 1.54711 1.24257 1.88346 0.94724 0.94295 0.89902 0.91654 0.93861 0.89512 0.73928 0.78572 0.79267 0.79453 0.78928 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 831. 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 0.42 11.01 101.05 1.11 1.54 16 2 O -0.37 -6.96 9.89 -35.23 -0.35 -7.31 16 3 C 0.07 1.26 5.72 37.16 0.21 1.47 16 4 C 0.08 1.52 3.05 -69.08 -0.21 1.31 16 5 N -1.07 -17.76 4.97 -5.88 -0.03 -17.79 16 6 S 2.69 38.81 5.65 -107.50 -0.61 38.20 16 7 O -0.95 -14.19 17.28 -57.17 -0.99 -15.17 16 8 O -0.92 -17.33 17.05 -57.17 -0.97 -18.30 16 9 C -0.67 -6.33 5.82 -39.58 -0.23 -6.56 16 10 C 0.04 0.32 8.88 -39.58 -0.35 -0.03 16 11 C -0.13 -1.07 8.62 -39.58 -0.34 -1.41 16 12 C 0.41 4.10 4.82 -39.59 -0.19 3.90 16 13 F -0.14 -2.57 16.65 2.25 0.04 -2.53 16 14 F -0.17 -2.54 15.32 2.25 0.03 -2.50 16 15 F -0.17 -2.56 15.31 2.25 0.03 -2.53 16 16 F -0.17 -2.59 15.31 2.25 0.03 -2.56 16 17 F -0.16 -2.48 15.32 2.25 0.03 -2.44 16 18 C -0.13 -0.96 8.62 -39.59 -0.34 -1.30 16 19 C 0.04 0.26 9.52 -39.58 -0.38 -0.12 16 20 C 0.50 14.57 6.88 36.01 0.25 14.81 16 21 O -0.69 -22.68 18.00 -20.22 -0.36 -23.04 16 22 O -0.67 -21.76 17.36 -20.23 -0.35 -22.12 16 23 H 0.03 0.37 8.14 -51.93 -0.42 -0.06 16 24 H 0.04 0.49 8.14 -51.93 -0.42 0.07 16 25 H 0.08 0.99 8.14 -51.93 -0.42 0.57 16 26 H 0.07 1.12 8.14 -51.93 -0.42 0.70 16 27 H 0.04 0.54 8.14 -51.93 -0.42 0.12 16 28 H 0.09 1.40 7.21 -51.93 -0.37 1.03 16 29 H 0.42 6.57 8.58 -34.47 -0.30 6.27 16 30 H 0.20 1.51 7.62 -52.49 -0.40 1.11 16 31 H 0.19 1.32 7.40 -52.49 -0.39 0.93 16 32 H 0.19 1.05 7.40 -52.49 -0.39 0.67 16 33 H 0.19 0.78 7.62 -52.48 -0.40 0.38 16 LS Contribution 327.59 15.07 4.94 4.94 Total: -1.00 -44.36 327.59 -3.38 -47.75 By element: Atomic # 1 Polarization: 16.16 SS G_CDS: -4.36 Total: 11.80 kcal Atomic # 6 Polarization: 14.09 SS G_CDS: -0.47 Total: 13.62 kcal Atomic # 7 Polarization: -17.76 SS G_CDS: -0.03 Total: -17.79 kcal Atomic # 8 Polarization: -82.91 SS G_CDS: -3.03 Total: -85.94 kcal Atomic # 9 Polarization: -12.74 SS G_CDS: 0.18 Total: -12.57 kcal Atomic # 16 Polarization: 38.81 SS G_CDS: -0.61 Total: 38.20 kcal Total LS contribution 4.94 Total: 4.94 kcal Total: -44.36 -3.38 -47.75 kcal The number of atoms in the molecule is 33 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. REAL300007716392.mol2 34 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 215.796 kcal (2) G-P(sol) polarization free energy of solvation -44.363 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 171.432 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.382 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.745 kcal (6) G-S(sol) free energy of system = (1) + (5) 168.050 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.89 seconds