Wall clock time and date at job start Mon Jan 13 2020 20:24:15 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 C 1.53005 * 1 3 3 C 1.52995 * 109.47351 * 2 1 4 4 C 1.52996 * 109.47455 * 173.94860 * 3 2 1 5 5 N 1.46499 * 109.47101 * 293.95381 * 3 2 1 6 6 C 1.46503 * 120.00149 * 125.31540 * 5 3 2 7 7 C 1.50701 * 109.46925 * 86.12941 * 6 5 3 8 8 O 1.21919 * 120.00427 * 5.60667 * 7 6 5 9 9 O 1.21925 * 119.99954 * 185.60663 * 7 6 5 10 10 S 1.65603 * 119.99948 * 305.31265 * 5 3 2 11 11 O 1.42095 * 106.40211 * 210.06202 * 10 5 3 12 12 O 1.42095 * 106.40181 * 342.97832 * 10 5 3 13 13 C 1.76196 * 107.21730 * 96.51811 * 10 5 3 14 14 C 1.38236 * 120.00341 * 263.68737 * 13 10 5 15 15 C 1.38230 * 120.00239 * 180.02562 * 14 13 10 16 16 C 1.38234 * 120.00130 * 359.96710 * 15 14 13 17 Xx 1.80994 * 120.00392 * 179.97438 * 16 15 14 18 17 F 8.22845 * 46.56881 * 242.07931 * 2 1 3 19 18 F 1.60997 * 90.00317 * 135.00346 * 17 16 15 20 19 F 1.61001 * 90.00280 * 315.00402 * 17 16 15 21 20 F 1.60998 * 90.00474 * 225.00526 * 17 16 15 22 21 F 1.61000 * 90.00123 * 45.00381 * 17 16 15 23 22 C 1.38244 * 120.00113 * 359.96454 * 16 15 14 24 23 C 1.38234 * 119.99408 * 359.85409 * 23 16 15 25 24 H 1.08995 * 109.47071 * 294.45347 * 1 2 3 26 25 H 1.08992 * 109.46969 * 54.45436 * 1 2 3 27 26 H 1.09003 * 109.46557 * 174.45349 * 1 2 3 28 27 H 1.09000 * 109.46978 * 120.00746 * 2 1 3 29 28 H 1.09003 * 109.47011 * 239.99925 * 2 1 3 30 29 H 1.09010 * 109.46918 * 53.95070 * 3 2 1 31 30 H 1.09003 * 109.47372 * 180.80349 * 4 3 2 32 31 H 1.08997 * 109.47151 * 300.80729 * 4 3 2 33 32 H 1.09007 * 109.46740 * 60.80364 * 4 3 2 34 33 H 1.08995 * 109.47014 * 206.12457 * 6 5 3 35 34 H 1.09000 * 109.46947 * 326.12671 * 6 5 3 36 35 H 1.07997 * 119.99825 * 359.96910 * 14 13 10 37 36 H 1.07997 * 120.00143 * 179.97438 * 15 14 13 38 37 H 1.07994 * 120.00407 * 180.02562 * 23 16 15 39 38 H 1.08003 * 119.99642 * 180.02562 * 24 23 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 2.0401 1.4424 0.0000 4 6 3.5625 1.4451 0.1521 5 7 1.6742 2.0898 -1.2622 6 6 0.9233 3.3477 -1.2497 7 6 1.8824 4.5039 -1.1298 8 8 3.0847 4.3048 -1.1641 9 8 1.4560 5.6386 -0.9985 10 16 2.1094 1.3996 -2.7033 11 8 2.2819 2.4681 -3.6240 12 8 3.1311 0.4582 -2.4050 13 6 0.7266 0.4689 -3.2745 14 6 0.6567 -0.8890 -3.0249 15 6 -0.4279 -1.6192 -3.4735 16 6 -1.4429 -0.9916 -4.1711 17 9 -4.1269 -2.7980 -5.2799 18 9 -3.8568 -0.7968 -4.2308 19 9 -1.8688 -3.0989 -5.2873 20 9 -2.7680 -1.2106 -6.1872 21 9 -2.9576 -2.6851 -3.3309 22 6 -1.3738 0.3666 -4.4195 23 6 -0.2910 1.0975 -3.9676 24 1 -0.3633 0.4254 0.9354 25 1 -0.3633 0.5974 -0.8361 26 1 -0.3632 -1.0229 -0.0993 27 1 1.8934 -0.5140 0.8899 28 1 1.8934 -0.5139 -0.8900 29 1 1.5910 1.9866 0.8310 30 1 3.9244 2.4732 0.1664 31 1 3.8354 0.9508 1.0844 32 1 4.0123 0.9132 -0.6864 33 1 0.3556 3.4411 -2.1754 34 1 0.2389 3.3538 -0.4014 35 1 1.4499 -1.3794 -2.4803 36 1 -0.4823 -2.6801 -3.2789 37 1 -2.1669 0.8571 -4.9641 38 1 -0.2371 2.1587 -4.1613 RHF calculation, no. of doubly occupied orbitals= 67 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 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 REAL300007578382.mol2 39 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 20:24:15 Heat of formation + Delta-G solvation = 216.492105 kcal Electronic energy + Delta-G solvation = -35570.724679 eV Core-core repulsion = 29744.366060 eV Total energy + Delta-G solvation = -5826.358619 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 39.90 seconds Orbital eigenvalues (eV) -43.90278 -43.53012 -42.89416 -42.72619 -42.20682 -40.42588 -38.15076 -37.45223 -36.21658 -35.72605 -32.75636 -32.36572 -32.09797 -32.01533 -29.64688 -25.95229 -24.05280 -23.65310 -23.50349 -21.53173 -19.47356 -18.63305 -17.82720 -16.82299 -16.57234 -16.09385 -15.86115 -15.56500 -14.83653 -14.71112 -14.65197 -14.48151 -14.18495 -14.06950 -13.89661 -13.79494 -13.67535 -13.61179 -13.49495 -13.26997 -13.14420 -12.84137 -12.79992 -12.72509 -12.70900 -12.52002 -12.37042 -12.24923 -12.15107 -12.06407 -12.00750 -11.71924 -11.63994 -11.53088 -11.42720 -11.06533 -11.01056 -10.89013 -10.62896 -10.42694 -10.30682 -10.18043 -10.02863 -9.21029 -7.71591 -7.58652 -7.03937 -4.43720 -3.64287 -2.61002 -0.55139 -0.00512 0.31084 2.12478 3.06390 3.28843 3.46587 3.65031 3.80272 4.04245 4.44045 4.51827 4.54924 4.68969 4.79306 4.83846 4.93651 5.02265 5.10944 5.15583 5.34827 5.42636 5.61283 5.68377 5.82362 5.90383 5.93691 6.06486 6.15086 6.22596 6.45891 6.51737 6.72690 6.92074 7.03865 10.45723 10.81569 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.016247 B = 0.003665 C = 0.003490 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1722.977521 B = 7637.698863 C = 8020.893405 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.160 4.160 2 C -0.161 4.161 3 C 0.164 3.836 4 C -0.192 4.192 5 N -0.948 5.948 6 C 0.052 3.948 7 C 0.484 3.516 8 O -0.674 6.674 9 O -0.698 6.698 10 S 2.687 3.313 11 O -0.923 6.923 12 O -0.944 6.944 13 C -0.670 4.670 14 C 0.027 3.973 15 C -0.123 4.123 16 C 0.362 3.638 17 F -0.110 7.110 18 F -0.112 7.112 19 F -0.279 7.279 20 F -0.176 7.176 21 F -0.063 7.063 22 C -0.122 4.122 23 C 0.031 3.969 24 H 0.062 0.938 25 H 0.053 0.947 26 H 0.054 0.946 27 H 0.086 0.914 28 H 0.069 0.931 29 H 0.092 0.908 30 H 0.085 0.915 31 H 0.056 0.944 32 H 0.084 0.916 33 H 0.072 0.928 34 H 0.081 0.919 35 H 0.191 0.809 36 H 0.186 0.814 37 H 0.186 0.814 38 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.730 -14.401 0.113 15.499 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 -0.217 4.217 2 C -0.199 4.199 3 C 0.058 3.942 4 C -0.250 4.250 5 N -0.789 5.789 6 C -0.075 4.075 7 C 0.317 3.683 8 O -0.588 6.588 9 O -0.614 6.614 10 S 2.769 3.231 11 O -0.913 6.913 12 O -0.934 6.934 13 C -0.748 4.748 14 C 0.008 3.992 15 C -0.141 4.141 16 C 0.353 3.647 17 F -0.110 7.110 18 F -0.110 7.110 19 F -0.275 7.275 20 F -0.174 7.174 21 F -0.061 7.061 22 C -0.140 4.140 23 C 0.013 3.987 24 H 0.081 0.919 25 H 0.072 0.928 26 H 0.073 0.927 27 H 0.105 0.895 28 H 0.087 0.913 29 H 0.110 0.890 30 H 0.104 0.896 31 H 0.075 0.925 32 H 0.103 0.897 33 H 0.090 0.910 34 H 0.099 0.901 35 H 0.208 0.792 36 H 0.203 0.797 37 H 0.203 0.797 38 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges -4.740 -14.020 -0.312 14.803 hybrid contribution -2.191 -1.310 -0.504 2.603 sum -6.931 -15.330 -0.816 16.844 Atomic orbital electron populations 1.21913 0.95662 1.01365 1.02802 1.22370 0.96150 0.97367 1.04039 1.20818 0.96307 0.91122 0.85949 1.22609 0.94594 1.05180 1.02636 1.56962 1.71042 1.31619 1.19233 1.22940 0.97315 0.85429 1.01824 1.18420 0.86869 0.85869 0.77117 1.90616 1.18637 1.88312 1.61256 1.90687 1.82771 1.25362 1.62630 1.02915 0.73335 0.73443 0.73456 1.93649 1.83161 1.52052 1.62419 1.93509 1.51612 1.64291 1.83989 1.32664 1.22864 1.08250 1.11014 1.21385 0.93877 0.90894 0.93016 1.21984 0.88650 1.05279 0.98212 1.27540 0.64740 0.78905 0.93496 1.99975 1.25455 1.86941 1.98590 1.99941 1.74907 1.56788 1.79364 1.99938 1.92367 1.39710 1.95475 1.99918 1.98765 1.46186 1.72495 1.99931 1.82795 1.60158 1.63248 1.21903 1.00973 0.88548 1.02573 1.21334 0.86283 1.01048 0.90052 0.91855 0.92840 0.92693 0.89495 0.91267 0.88952 0.89624 0.92512 0.89724 0.90962 0.90106 0.79249 0.79711 0.79656 0.79306 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 783. 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 -0.16 -1.39 8.98 37.16 0.33 -1.06 16 2 C -0.16 -1.63 5.11 -26.73 -0.14 -1.76 16 3 C 0.16 2.38 2.66 -67.94 -0.18 2.20 16 4 C -0.19 -3.10 9.21 37.16 0.34 -2.76 16 5 N -0.95 -16.02 1.57 -108.57 -0.17 -16.19 16 6 C 0.05 1.04 5.84 -5.19 -0.03 1.01 16 7 C 0.48 14.04 8.12 36.01 0.29 14.34 16 8 O -0.67 -21.22 16.07 -20.22 -0.32 -21.55 16 9 O -0.70 -23.08 18.00 -20.23 -0.36 -23.45 16 10 S 2.69 42.45 4.83 -107.50 -0.52 41.93 16 11 O -0.92 -18.54 16.70 -57.18 -0.95 -19.50 16 12 O -0.94 -14.93 12.23 -57.18 -0.70 -15.63 16 13 C -0.67 -7.01 4.99 -39.58 -0.20 -7.21 16 14 C 0.03 0.21 7.65 -39.59 -0.30 -0.09 16 15 C -0.12 -0.99 8.62 -39.59 -0.34 -1.33 16 16 C 0.36 3.70 4.82 -39.58 -0.19 3.51 16 17 F -0.11 -1.94 16.66 2.25 0.04 -1.90 16 18 F -0.11 -1.56 15.31 2.25 0.03 -1.52 16 19 F -0.28 -4.59 15.32 2.25 0.03 -4.55 16 20 F -0.18 -2.79 15.32 2.25 0.03 -2.76 16 21 F -0.06 -0.84 15.31 2.25 0.03 -0.81 16 22 C -0.12 -1.04 8.62 -39.58 -0.34 -1.39 16 23 C 0.03 0.28 9.52 -39.58 -0.38 -0.10 16 24 H 0.06 0.54 8.14 -51.93 -0.42 0.12 16 25 H 0.05 0.48 6.54 -51.93 -0.34 0.14 16 26 H 0.05 0.38 8.14 -51.93 -0.42 -0.04 16 27 H 0.09 0.73 8.14 -51.93 -0.42 0.31 16 28 H 0.07 0.66 3.43 -51.93 -0.18 0.48 16 29 H 0.09 1.32 7.82 -51.92 -0.41 0.91 16 30 H 0.08 1.74 6.84 -51.93 -0.36 1.38 16 31 H 0.06 0.73 8.14 -51.93 -0.42 0.30 16 32 H 0.08 1.41 5.42 -51.93 -0.28 1.13 16 33 H 0.07 1.25 7.83 -51.93 -0.41 0.84 16 34 H 0.08 1.41 7.96 -51.93 -0.41 1.00 16 35 H 0.19 1.13 6.04 -52.49 -0.32 0.81 16 36 H 0.19 1.17 7.40 -52.49 -0.39 0.79 16 37 H 0.19 1.29 7.40 -52.49 -0.39 0.90 16 38 H 0.19 1.48 7.78 -52.48 -0.41 1.07 16 LS Contribution 338.45 15.07 5.10 5.10 Total: -1.00 -40.85 338.45 -4.46 -45.31 By element: Atomic # 1 Polarization: 15.72 SS G_CDS: -5.57 Total: 10.14 kcal Atomic # 6 Polarization: 6.50 SS G_CDS: -1.13 Total: 5.37 kcal Atomic # 7 Polarization: -16.02 SS G_CDS: -0.17 Total: -16.19 kcal Atomic # 8 Polarization: -77.77 SS G_CDS: -2.34 Total: -80.12 kcal Atomic # 9 Polarization: -11.72 SS G_CDS: 0.18 Total: -11.54 kcal Atomic # 16 Polarization: 42.45 SS G_CDS: -0.52 Total: 41.93 kcal Total LS contribution 5.10 Total: 5.10 kcal Total: -40.85 -4.46 -45.31 kcal The number of atoms in the molecule is 38 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. REAL300007578382.mol2 39 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 261.800 kcal (2) G-P(sol) polarization free energy of solvation -40.849 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 220.951 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.459 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.308 kcal (6) G-S(sol) free energy of system = (1) + (5) 216.492 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.90 seconds