Wall clock time and date at job start Tue Jan 14 2020 12:29:51 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 O 2 2 C 1.21903 * 1 3 3 N 1.34343 * 126.57219 * 2 1 4 4 C 1.31699 * 105.81939 * 179.97438 * 3 2 1 5 5 C 1.50701 * 126.17878 * 180.02562 * 4 3 2 6 6 N 1.46495 * 109.47010 * 0.02562 * 5 4 3 7 7 S 1.65607 * 119.99686 * 165.00016 * 6 5 4 8 8 O 1.42099 * 106.40073 * 178.53688 * 7 6 5 9 9 O 1.42097 * 106.40268 * 311.46024 * 7 6 5 10 10 C 1.76201 * 107.21886 * 64.99897 * 7 6 5 11 11 C 1.38228 * 120.00144 * 270.27757 * 10 7 6 12 12 C 1.38242 * 120.00217 * 180.02562 * 11 10 7 13 13 C 1.38227 * 119.99849 * 359.97200 * 12 11 10 14 Xx 1.80995 * 120.00254 * 179.97438 * 13 12 11 15 14 F 9.77354 * 145.29575 * 106.74962 * 4 1 2 16 15 F 1.60999 * 90.00191 * 135.00039 * 14 13 12 17 16 F 1.60999 * 89.99815 * 315.00395 * 14 13 12 18 17 F 1.60994 * 90.00317 * 225.00036 * 14 13 12 19 18 F 1.61004 * 89.99689 * 45.00045 * 14 13 12 20 19 C 1.38237 * 119.99944 * 359.95828 * 13 12 11 21 20 C 1.38235 * 120.00258 * 359.85603 * 20 13 12 22 21 N 1.33666 * 107.63546 * 359.97438 * 4 3 2 23 22 O 1.21337 * 110.12939 * 359.73144 * 22 4 3 24 23 H 1.09000 * 109.46993 * 120.00469 * 5 4 3 25 24 H 1.08999 * 109.46768 * 240.00031 * 5 4 3 26 25 H 0.96993 * 120.00575 * 345.00121 * 6 5 4 27 26 H 1.08003 * 119.99880 * 359.96956 * 11 10 7 28 27 H 1.07997 * 120.00009 * 179.97438 * 12 11 10 29 28 H 1.08009 * 120.00039 * 180.02562 * 20 13 12 30 29 H 1.08003 * 119.99854 * 179.97438 * 21 20 13 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2190 0.0000 0.0000 3 7 2.0195 1.0789 0.0000 4 6 3.2510 0.6123 0.0006 5 6 4.5139 1.4345 0.0013 6 7 4.1695 2.8584 0.0020 7 16 5.3213 3.9887 0.3741 8 8 4.6920 5.2572 0.2546 9 8 5.9505 3.5426 1.5675 10 6 6.5469 3.9202 -0.8900 11 6 7.6273 3.0680 -0.7597 12 6 8.5892 3.0147 -1.7512 13 6 8.4701 3.8132 -2.8732 14 9 10.8503 3.6802 -5.3250 15 9 8.5737 3.7047 -5.2910 16 9 10.8857 3.7830 -3.0513 17 9 9.7445 5.3522 -4.2427 18 9 9.7149 2.1355 -4.0996 19 6 7.3888 4.6644 -3.0042 20 6 6.4250 4.7150 -2.0145 21 7 3.1784 -0.7224 0.0015 22 8 2.0181 -1.0774 0.0068 23 1 5.0984 1.2020 0.8916 24 1 5.0992 1.2023 -0.8884 25 1 3.2670 3.1393 -0.2155 26 1 7.7206 2.4444 0.1172 27 1 9.4335 2.3491 -1.6492 28 1 7.2956 5.2881 -3.8811 29 1 5.5805 5.3803 -2.1167 RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300025569601.mol2 30 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:29:51 Heat of formation + Delta-G solvation = 311.437925 kcal Electronic energy + Delta-G solvation = -30278.740800 eV Core-core repulsion = 24535.808096 eV Total energy + Delta-G solvation = -5742.932705 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 348.026 amu Computer time = 13.68 seconds Orbital eigenvalues (eV) -43.62864 -43.58811 -42.95446 -42.83893 -42.73471 -42.62491 -40.54663 -37.66373 -36.24435 -35.90513 -35.79315 -32.89406 -32.56158 -32.22402 -28.83890 -26.31557 -24.17575 -23.87350 -21.62092 -20.65357 -19.95050 -18.68376 -17.66787 -16.98573 -16.39839 -16.26833 -16.04759 -15.68776 -15.43059 -14.93432 -14.72692 -14.54314 -14.41508 -14.06111 -14.01898 -13.92501 -13.68988 -13.45214 -13.39440 -13.11093 -12.94627 -12.84697 -12.72046 -12.57507 -12.47224 -12.41609 -12.34510 -12.27734 -12.22429 -11.81088 -11.53821 -11.52533 -11.29648 -11.20389 -10.70658 -10.45835 -10.16030 -10.08815 -9.36437 -8.98056 -8.60178 -6.55778 -4.26041 -3.91805 -2.66268 -0.71939 -0.13864 -0.07250 1.96800 2.65152 3.13678 3.24750 3.30838 3.32929 3.48253 3.87483 4.25661 4.34773 4.39270 4.60483 4.66553 4.68304 4.70235 4.95043 5.22256 5.26899 5.33028 5.52805 5.58772 6.63547 6.99362 7.41603 8.05481 9.54507 10.26112 Molecular weight = 348.03amu Principal moments of inertia in cm(-1) A = 0.015207 B = 0.003154 C = 0.002874 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1840.857733 B = 8875.173178 C = 9739.954621 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.589 6.589 2 C 0.478 3.522 3 N -0.634 5.634 4 C 0.165 3.835 5 C 0.224 3.776 6 N -1.093 6.093 7 S 2.702 3.298 8 O -0.941 6.941 9 O -0.938 6.938 10 C -0.675 4.675 11 C 0.033 3.967 12 C -0.129 4.129 13 C 0.410 3.590 14 F -0.006 7.006 15 F -0.221 7.221 16 F -0.238 7.238 17 F -0.183 7.183 18 F -0.116 7.116 19 C -0.131 4.131 20 C 0.037 3.963 21 N -0.471 5.471 22 O -0.062 6.062 23 H 0.097 0.903 24 H 0.080 0.920 25 H 0.439 0.561 26 H 0.194 0.806 27 H 0.188 0.812 28 H 0.188 0.812 29 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.691 10.061 -2.791 18.847 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 O -0.481 6.481 2 C 0.226 3.774 3 N -0.412 5.412 4 C -0.112 4.112 5 C 0.096 3.904 6 N -0.860 5.860 7 S 2.784 3.216 8 O -0.930 6.930 9 O -0.927 6.927 10 C -0.755 4.755 11 C 0.014 3.986 12 C -0.147 4.147 13 C 0.402 3.598 14 F -0.005 7.005 15 F -0.218 7.218 16 F -0.235 7.235 17 F -0.181 7.181 18 F -0.115 7.115 19 C -0.149 4.149 20 C 0.018 3.982 21 N -0.224 5.224 22 O -0.110 6.110 23 H 0.115 0.885 24 H 0.098 0.902 25 H 0.279 0.721 26 H 0.211 0.789 27 H 0.205 0.795 28 H 0.205 0.795 29 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges 15.635 10.317 -2.070 18.846 hybrid contribution 0.746 -0.293 -1.880 2.043 sum 16.381 10.023 -3.950 19.606 Atomic orbital electron populations 1.90849 1.08761 1.85067 1.63430 1.23099 0.89934 0.80450 0.83964 1.72342 1.00138 1.27205 1.41516 1.24536 0.94313 0.90898 1.01467 1.19098 0.92198 0.76786 1.02313 1.55193 1.25881 1.17119 1.87770 1.02122 0.72740 0.73149 0.73567 1.93643 1.74298 1.38798 1.86306 1.93643 1.76783 1.81853 1.40458 1.32164 1.17914 1.06560 1.18884 1.21342 0.87501 0.94082 0.95652 1.22009 1.03405 1.01042 0.88258 1.27126 0.67301 0.98606 0.66746 1.99967 1.70141 1.66479 1.63949 1.99928 1.80676 1.68006 1.73143 1.99926 1.75116 1.71933 1.76541 1.99916 1.76250 1.69652 1.72307 1.99955 1.55687 1.98864 1.57023 1.21976 0.89783 0.99866 1.03259 1.21279 0.95475 0.94508 0.86899 1.75706 0.98942 1.11859 1.35883 1.85301 1.12771 1.38244 1.74650 0.88540 0.90212 0.72117 0.78901 0.79518 0.79486 0.79090 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 366. 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 O -0.59 -18.66 18.07 -19.17 -0.35 -19.01 15 2 C 0.48 13.90 9.62 53.44 0.51 14.41 15 3 N -0.63 -16.22 10.58 -14.53 -0.15 -16.37 15 4 C 0.16 3.59 8.01 -155.64 -1.25 2.35 15 5 C 0.22 3.13 6.84 -5.20 -0.04 3.09 15 6 N -1.09 -13.28 5.97 -11.66 -0.07 -13.35 15 7 S 2.70 25.42 5.74 -107.50 -0.62 24.80 15 8 O -0.94 -10.76 17.28 -57.17 -0.99 -11.75 15 9 O -0.94 -10.77 16.76 -57.17 -0.96 -11.73 15 10 C -0.67 -4.26 5.95 -39.58 -0.24 -4.49 15 11 C 0.03 0.17 9.52 -39.58 -0.38 -0.21 15 12 C -0.13 -0.80 8.62 -39.58 -0.34 -1.14 15 13 C 0.41 3.54 4.82 -39.59 -0.19 3.35 15 14 F -0.01 -0.09 16.66 2.25 0.04 -0.05 15 15 F -0.22 -3.16 15.31 2.25 0.03 -3.12 15 16 F -0.24 -3.37 15.31 2.25 0.03 -3.33 15 17 F -0.18 -2.57 15.32 2.25 0.03 -2.54 15 18 F -0.12 -1.56 15.31 2.25 0.03 -1.52 15 19 C -0.13 -0.84 8.62 -39.58 -0.34 -1.18 15 20 C 0.04 0.19 9.52 -39.58 -0.38 -0.18 15 21 N -0.47 -11.54 12.33 32.12 0.40 -11.14 15 22 O -0.06 -1.71 11.35 -7.38 -0.08 -1.79 15 23 H 0.10 1.16 7.75 -51.93 -0.40 0.75 15 24 H 0.08 0.83 8.14 -51.93 -0.42 0.41 15 25 H 0.44 6.02 7.92 -34.47 -0.27 5.74 15 26 H 0.19 0.51 7.62 -52.48 -0.40 0.11 15 27 H 0.19 0.90 7.40 -52.49 -0.39 0.51 15 28 H 0.19 0.99 7.40 -52.48 -0.39 0.60 15 29 H 0.19 0.57 7.62 -52.48 -0.40 0.17 15 LS Contribution 301.35 15.07 4.54 4.54 Total: -1.00 -38.65 301.35 -3.41 -42.06 By element: Atomic # 1 Polarization: 10.97 SS G_CDS: -2.67 Total: 8.30 kcal Atomic # 6 Polarization: 18.63 SS G_CDS: -2.63 Total: 16.00 kcal Atomic # 7 Polarization: -41.04 SS G_CDS: 0.17 Total: -40.87 kcal Atomic # 8 Polarization: -41.90 SS G_CDS: -2.38 Total: -44.27 kcal Atomic # 9 Polarization: -10.74 SS G_CDS: 0.18 Total: -10.56 kcal Atomic # 16 Polarization: 25.42 SS G_CDS: -0.62 Total: 24.80 kcal Total LS contribution 4.54 Total: 4.54 kcal Total: -38.65 -3.41 -42.06 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. REAL300025569601.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 353.500 kcal (2) G-P(sol) polarization free energy of solvation -38.653 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 314.847 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.409 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.062 kcal (6) G-S(sol) free energy of system = (1) + (5) 311.438 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.68 seconds