Wall clock time and date at job start Thu Jan 16 2020 21:37:43 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 1.42903 * 1 3 3 C 1.42894 * 114.00297 * 2 1 4 4 C 1.50701 * 112.94832 * 72.28669 * 3 2 1 5 5 O 1.21921 * 119.99711 * 5.70601 * 4 3 2 6 6 O 1.21914 * 119.99809 * 185.70542 * 4 3 2 7 7 C 1.53948 * 113.73779 * 204.02275 * 3 2 1 8 8 N 1.47581 * 86.11990 * 90.73741 * 7 3 2 9 9 S 1.65602 * 134.49507 * 204.64275 * 8 7 3 10 10 O 1.42102 * 106.40235 * 203.53598 * 9 8 7 11 11 O 1.42104 * 106.39777 * 336.45453 * 9 8 7 12 12 C 1.76198 * 107.21673 * 89.99477 * 9 8 7 13 13 C 1.38234 * 119.99888 * 270.27123 * 12 9 8 14 14 C 1.38233 * 119.99908 * 180.02562 * 13 12 9 15 15 C 1.38234 * 120.00295 * 359.97315 * 14 13 12 16 Xx 1.80998 * 120.00633 * 179.97438 * 15 14 13 17 16 F 8.10578 * 85.11594 * 223.28498 * 2 1 3 18 17 F 1.60990 * 90.00140 * 135.00153 * 16 15 14 19 18 F 1.61001 * 89.99607 * 315.00530 * 16 15 14 20 19 F 1.61001 * 89.99978 * 225.00310 * 16 15 14 21 20 F 1.61002 * 89.99698 * 44.99925 * 16 15 14 22 21 C 1.38244 * 119.99480 * 359.96132 * 15 14 13 23 22 C 1.38226 * 120.00069 * 359.85830 * 22 15 14 24 23 C 1.47582 * 91.01519 * 24.63962 * 8 7 3 25 24 H 1.08995 * 109.47489 * 185.91667 * 1 2 3 26 25 H 1.09007 * 109.46834 * 305.91922 * 1 2 3 27 26 H 1.09002 * 109.47244 * 65.91343 * 1 2 3 28 27 H 1.09002 * 113.76562 * 205.03531 * 7 3 2 29 28 H 1.08995 * 113.77026 * 336.43166 * 7 3 2 30 29 H 1.07997 * 119.99926 * 359.97438 * 13 12 9 31 30 H 1.08004 * 119.99856 * 179.97438 * 14 13 12 32 31 H 1.08001 * 119.99622 * 180.02562 * 22 15 14 33 32 H 1.08001 * 120.00128 * 180.02562 * 23 22 15 34 33 H 1.09000 * 113.77154 * 221.06114 * 24 8 7 35 34 H 1.08993 * 113.77400 * 89.65985 * 24 8 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 8 1.4290 0.0000 0.0000 3 6 2.0103 1.3054 0.0000 4 6 1.8636 2.0139 1.3220 5 8 1.3882 1.4267 2.2788 6 8 2.2203 3.1742 1.4345 7 6 3.4383 1.3479 -0.5737 8 7 2.7988 1.6076 -1.8782 9 16 3.2422 1.3700 -3.4559 10 8 2.4864 2.2926 -4.2285 11 8 4.6624 1.3237 -3.4709 12 6 2.6870 -0.2374 -3.9172 13 6 3.5093 -1.3327 -3.7302 14 6 3.0740 -2.5936 -4.0926 15 6 1.8162 -2.7594 -4.6415 16 9 0.7389 -5.8792 -5.5374 17 9 -0.1775 -4.1181 -4.4247 18 9 2.6705 -4.7026 -5.8085 19 9 0.6920 -3.8186 -6.5076 20 9 1.8009 -5.0020 -3.7258 21 6 0.9934 -1.6642 -4.8273 22 6 1.4273 -0.4038 -4.4614 23 6 1.6053 2.1642 -1.2119 24 1 -0.3634 -1.0221 0.1059 25 1 -0.3633 0.6029 0.8323 26 1 -0.3634 0.4194 -0.9382 27 1 4.0357 2.1812 -0.2037 28 1 3.9607 0.3927 -0.5230 29 1 4.4922 -1.2031 -3.3017 30 1 3.7166 -3.4494 -3.9468 31 1 0.0105 -1.7937 -5.2557 32 1 0.7843 0.4518 -4.6062 33 1 0.6643 1.8606 -1.6706 34 1 1.6643 3.2371 -1.0292 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 REAL300017747118.mol2 35 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 21:37:43 Heat of formation + Delta-G solvation = 212.946267 kcal Electronic energy + Delta-G solvation = -34322.258203 eV Core-core repulsion = 28359.912731 eV Total energy + Delta-G solvation = -5962.345472 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 26.02 seconds Orbital eigenvalues (eV) -43.22161 -43.10136 -42.97515 -42.90932 -42.66702 -40.55706 -39.85768 -37.58728 -36.49569 -36.20374 -35.67167 -32.57117 -32.43189 -32.24020 -28.26017 -26.62302 -25.43696 -24.17821 -23.86559 -21.92913 -19.72977 -18.57859 -18.19261 -17.53580 -16.97656 -16.06323 -15.88023 -15.86472 -15.57396 -15.06422 -14.96266 -14.84004 -14.65418 -14.00378 -13.80807 -13.62651 -13.61833 -13.44263 -13.36060 -13.34443 -13.15790 -12.99252 -12.98993 -12.92703 -12.86873 -12.70611 -12.65772 -12.51732 -12.45011 -12.42198 -12.33288 -11.94846 -11.81086 -11.71748 -11.23465 -11.10655 -10.79431 -10.74585 -10.45764 -10.33192 -10.23327 -9.57503 -9.22875 -7.92866 -7.80049 -7.11117 -4.15457 -3.65380 -2.76638 -0.73648 -0.13262 -0.07618 1.96522 2.62547 3.09341 3.30037 3.34096 3.43518 3.88736 4.01929 4.15053 4.35653 4.38137 4.57002 4.65102 4.70062 4.92330 4.94482 5.22153 5.35332 5.59102 5.66270 5.69454 5.88209 5.98874 6.00580 6.10614 6.30883 6.37646 6.57241 7.70281 10.20245 10.59554 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.013495 B = 0.003687 C = 0.003222 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2074.333251 B = 7592.602884 C = 8687.579635 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.035 3.965 2 O -0.355 6.355 3 C 0.013 3.987 4 C 0.491 3.509 5 O -0.671 6.671 6 O -0.682 6.682 7 C 0.162 3.838 8 N -1.030 6.030 9 S 2.708 3.292 10 O -0.941 6.941 11 O -0.939 6.939 12 C -0.667 4.667 13 C 0.041 3.959 14 C -0.129 4.129 15 C 0.421 3.579 16 F -0.131 7.131 17 F -0.163 7.163 18 F -0.175 7.175 19 F -0.176 7.176 20 F -0.160 7.160 21 C -0.130 4.130 22 C 0.037 3.963 23 C 0.120 3.880 24 H 0.076 0.924 25 H 0.059 0.941 26 H 0.026 0.974 27 H 0.112 0.888 28 H 0.085 0.915 29 H 0.193 0.807 30 H 0.194 0.806 31 H 0.193 0.807 32 H 0.192 0.808 33 H 0.078 0.922 34 H 0.111 0.889 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.653 -4.444 -14.357 15.120 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 -0.061 4.061 2 O -0.274 6.274 3 C -0.032 4.032 4 C 0.324 3.676 5 O -0.585 6.585 6 O -0.598 6.598 7 C 0.038 3.962 8 N -0.873 5.873 9 S 2.795 3.205 10 O -0.931 6.931 11 O -0.930 6.930 12 C -0.747 4.747 13 C 0.023 3.977 14 C -0.147 4.147 15 C 0.414 3.586 16 F -0.131 7.131 17 F -0.162 7.162 18 F -0.173 7.173 19 F -0.174 7.174 20 F -0.159 7.159 21 C -0.148 4.148 22 C 0.019 3.981 23 C -0.005 4.005 24 H 0.095 0.905 25 H 0.078 0.922 26 H 0.044 0.956 27 H 0.130 0.870 28 H 0.104 0.896 29 H 0.210 0.790 30 H 0.211 0.789 31 H 0.210 0.790 32 H 0.209 0.791 33 H 0.096 0.904 34 H 0.129 0.871 Dipole moment (debyes) X Y Z Total from point charges 2.227 -3.902 -14.774 15.442 hybrid contribution -1.044 -2.209 -0.814 2.575 sum 1.183 -6.111 -15.588 16.785 Atomic orbital electron populations 1.22628 0.81603 1.02105 0.99787 1.87690 1.19442 1.25318 1.94949 1.25046 0.93781 0.84903 0.99497 1.18251 0.79036 0.85324 0.85037 1.90681 1.54814 1.72131 1.40909 1.90696 1.61175 1.21294 1.86611 1.22809 0.94882 1.02219 0.76267 1.60004 1.31864 1.75570 1.19813 1.01844 0.73716 0.72899 0.72059 1.93611 1.72933 1.57989 1.68571 1.93614 1.27026 1.86225 1.86119 1.32232 1.04100 1.26481 1.11872 1.21271 0.99964 0.85146 0.91340 1.22065 0.93174 1.00176 0.99272 1.27160 0.90248 0.43320 0.97838 2.00000 1.89752 1.99914 1.23414 1.99921 1.75420 1.95440 1.45394 1.99922 1.64620 1.95020 1.57747 1.99921 1.96534 1.86481 1.34464 1.99922 1.99779 1.97168 1.18990 1.22044 1.04408 0.85587 1.02775 1.21253 0.93567 0.93396 0.89890 1.23433 0.86307 1.00741 0.90029 0.90512 0.92201 0.95554 0.86967 0.89626 0.78966 0.78950 0.79007 0.79108 0.90381 0.87074 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 552. 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 0.04 0.59 10.45 101.05 1.06 1.65 16 2 O -0.36 -6.90 10.38 -52.70 -0.55 -7.44 16 3 C 0.01 0.27 1.26 -90.84 -0.11 0.15 16 4 C 0.49 13.66 7.00 36.01 0.25 13.91 16 5 O -0.67 -21.17 16.53 -26.01 -0.43 -21.60 16 6 O -0.68 -20.63 17.17 -20.22 -0.35 -20.98 16 7 C 0.16 2.67 8.33 -2.97 -0.02 2.64 16 8 N -1.03 -14.43 4.11 -118.68 -0.49 -14.92 16 9 S 2.71 30.79 6.23 -107.50 -0.67 30.12 16 10 O -0.94 -12.21 17.25 -57.17 -0.99 -13.19 16 11 O -0.94 -12.19 17.26 -57.17 -0.99 -13.18 16 12 C -0.67 -5.50 5.97 -39.58 -0.24 -5.73 16 13 C 0.04 0.28 9.52 -39.58 -0.38 -0.09 16 14 C -0.13 -0.98 8.62 -39.58 -0.34 -1.32 16 15 C 0.42 4.14 4.82 -39.58 -0.19 3.94 16 16 F -0.13 -2.45 16.66 2.25 0.04 -2.41 16 17 F -0.16 -2.55 15.31 2.25 0.03 -2.51 16 18 F -0.17 -2.65 15.31 2.25 0.03 -2.62 16 19 F -0.18 -2.66 15.32 2.25 0.03 -2.63 16 20 F -0.16 -2.52 15.31 2.25 0.03 -2.48 16 21 C -0.13 -0.97 8.62 -39.58 -0.34 -1.31 16 22 C 0.04 0.25 9.52 -39.59 -0.38 -0.13 16 23 C 0.12 1.95 7.99 -2.97 -0.02 1.92 16 24 H 0.08 1.11 8.14 -51.93 -0.42 0.69 16 25 H 0.06 1.18 6.88 -51.93 -0.36 0.83 16 26 H 0.03 0.35 6.65 -51.93 -0.35 0.01 16 27 H 0.11 1.90 7.94 -51.93 -0.41 1.49 16 28 H 0.09 1.16 8.14 -51.93 -0.42 0.74 16 29 H 0.19 0.87 7.62 -52.49 -0.40 0.47 16 30 H 0.19 1.17 7.40 -52.48 -0.39 0.78 16 31 H 0.19 1.12 7.40 -52.49 -0.39 0.74 16 32 H 0.19 0.83 7.62 -52.49 -0.40 0.43 16 33 H 0.08 1.03 6.52 -51.93 -0.34 0.69 16 34 H 0.11 1.93 7.67 -51.93 -0.40 1.53 16 LS Contribution 330.94 15.07 4.99 4.99 Total: -1.00 -40.55 330.94 -4.29 -44.83 By element: Atomic # 1 Polarization: 12.66 SS G_CDS: -4.27 Total: 8.39 kcal Atomic # 6 Polarization: 16.36 SS G_CDS: -0.72 Total: 15.64 kcal Atomic # 7 Polarization: -14.43 SS G_CDS: -0.49 Total: -14.92 kcal Atomic # 8 Polarization: -73.09 SS G_CDS: -3.30 Total: -76.39 kcal Atomic # 9 Polarization: -12.83 SS G_CDS: 0.18 Total: -12.66 kcal Atomic # 16 Polarization: 30.79 SS G_CDS: -0.67 Total: 30.12 kcal Total LS contribution 4.99 Total: 4.99 kcal Total: -40.55 -4.29 -44.83 kcal The number of atoms in the molecule is 34 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. REAL300017747118.mol2 35 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 257.777 kcal (2) G-P(sol) polarization free energy of solvation -40.545 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 217.232 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.285 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.830 kcal (6) G-S(sol) free energy of system = (1) + (5) 212.946 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.03 seconds