Wall clock time and date at job start Wed Jan 15 2020 14:46:10 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 O 2 2 C 1.21513 * 1 3 3 N 1.34777 * 120.00315 * 2 1 4 4 C 1.46499 * 119.99665 * 359.72062 * 3 2 1 5 5 C 1.53004 * 109.47198 * 180.27868 * 4 3 2 6 6 C 1.53498 * 113.46940 * 172.94012 * 5 4 3 7 7 C 1.53492 * 83.34507 * 219.15378 * 6 5 4 8 8 N 1.47065 * 87.98739 * 26.06556 * 7 6 5 9 9 C 1.34781 * 136.05804 * 152.90867 * 8 7 6 10 10 O 1.21591 * 120.00017 * 179.97438 * 9 8 7 11 11 C 1.47505 * 120.00019 * 359.95828 * 9 8 7 12 12 N 1.31184 * 122.58137 * 359.70999 * 11 9 8 13 13 S 1.56190 * 108.93881 * 179.89121 * 12 11 9 14 14 N 1.69347 * 97.39897 * 0.31945 * 13 12 11 15 15 C 1.30922 * 106.29574 * 359.81327 * 14 13 12 16 16 O 1.35795 * 123.73611 * 179.97438 * 15 14 13 17 17 C 1.48102 * 120.00093 * 179.97438 * 2 1 3 18 18 C 1.39550 * 119.96868 * 179.72502 * 17 2 1 19 19 C 1.37937 * 119.91403 * 179.76445 * 18 17 2 20 20 C 1.39101 * 119.90320 * 0.50827 * 19 18 17 21 21 C 1.39433 * 120.34510 * 359.74738 * 20 19 18 22 22 C 1.37899 * 119.80076 * 359.97438 * 21 20 19 23 23 C 1.50540 * 107.92263 * 180.02562 * 21 20 19 24 24 O 1.42645 * 109.35286 * 359.97438 * 23 21 20 25 Xx 1.42081 * 108.78867 * 0.02562 * 24 23 21 26 25 O 1.42007 * 126.47922 * 180.02562 * 25 24 23 27 26 H 0.97001 * 120.00485 * 180.02562 * 3 2 1 28 27 H 1.09009 * 109.47454 * 300.27637 * 4 3 2 29 28 H 1.08998 * 109.47492 * 60.27932 * 4 3 2 30 29 H 1.08994 * 112.73607 * 303.76497 * 5 4 3 31 30 H 1.09003 * 114.20603 * 332.73962 * 6 5 4 32 31 H 1.08998 * 114.20323 * 105.56120 * 6 5 4 33 32 H 1.09001 * 113.46704 * 271.28829 * 7 6 5 34 33 H 1.09004 * 113.47010 * 140.84822 * 7 6 5 35 34 H 1.08004 * 120.03804 * 0.02562 * 18 17 2 36 35 H 1.07999 * 120.05134 * 180.25247 * 19 18 17 37 36 H 1.08001 * 120.01082 * 179.97438 * 22 21 20 38 37 H 1.09002 * 109.50724 * 119.98586 * 23 21 20 39 38 H 1.09004 * 109.50460 * 240.05447 * 23 21 20 40 39 H 0.96698 * 113.99778 * 0.02764 * 26 25 24 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 1.2151 0.0000 0.0000 3 7 1.8891 1.1672 0.0000 4 6 1.1566 2.4359 -0.0062 5 6 2.1509 3.5988 -0.0118 6 6 1.4860 4.9706 -0.1916 7 6 2.7129 5.2510 -1.0703 8 7 2.8054 3.8035 -1.3128 9 6 3.2812 3.0124 -2.2949 10 8 3.2060 1.8032 -2.1917 11 6 3.8929 3.6136 -3.4950 12 7 3.9949 4.9108 -3.6614 13 16 4.6905 5.1930 -5.0311 14 7 4.8979 3.5810 -5.5066 15 6 4.4022 2.8469 -4.5425 16 8 4.3852 1.4892 -4.5608 17 6 1.9557 -1.2826 0.0006 18 6 3.3512 -1.2818 -0.0052 19 6 4.0397 -2.4770 0.0002 20 6 3.3411 -3.6798 0.0008 21 6 1.9468 -3.6846 0.0012 22 6 1.2574 -2.4903 0.0015 23 6 1.4884 -5.1185 0.0024 24 8 2.6264 -5.9786 0.0022 25 8 5.1421 -5.6528 0.0005 26 1 2.8591 1.1672 -0.0004 27 1 0.5299 2.4894 -0.8965 28 1 0.5299 2.4980 0.8835 29 1 2.8492 3.5600 0.8241 30 1 0.5427 4.9421 -0.7370 31 1 1.4421 5.5686 0.7187 32 1 3.5609 5.6533 -0.5162 33 1 2.4825 5.8274 -1.9664 34 1 3.8913 -0.3465 -0.0097 35 1 5.1197 -2.4790 -0.0001 36 1 0.1773 -2.4901 0.0014 37 1 0.8887 -5.3082 0.8927 38 1 0.8888 -5.3097 -0.8876 39 1 5.2198 -6.6167 -0.0001 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 No. of singly occupied orbitals= 1 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) 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. 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 REAL300032617795.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 14:46:10 Heat of formation + Delta-G solvation = 109.095884 kcal Electronic energy + Delta-G solvation = -31586.833942 eV Core-core repulsion = 26859.738602 eV Total energy + Delta-G solvation = -4727.095340 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 362.091 amu Computer time = 9.15 seconds Orbital eigenvalues (eV) -40.85978 -40.32221 -38.88515 -38.48762 -36.83714 -35.20632 -34.71212 -32.74957 -32.12145 -31.70890 -31.35936 -30.30574 -29.57227 -28.38814 -25.75753 -25.44741 -24.20953 -22.66670 -22.34337 -22.14283 -20.30712 -19.57757 -18.61906 -18.21685 -17.66190 -16.76320 -16.45083 -16.01434 -15.63121 -15.44855 -15.29080 -15.25095 -14.88783 -14.76807 -14.60262 -14.31679 -14.19516 -13.70969 -13.59195 -13.43392 -13.28907 -13.06797 -12.86422 -12.51590 -12.40301 -12.11574 -11.73071 -11.68285 -11.46033 -10.94662 -10.55051 -10.50321 -10.47915 -10.18775 -10.01940 -9.79649 -9.43016 -9.18716 -9.13467 -9.08578 -8.88803 -8.61642 -8.50265 -7.61939 -6.44766 -5.73955 -2.05308 0.04186 0.48690 1.41247 2.33112 2.50687 2.80253 3.05949 3.27142 3.28780 3.39449 3.86972 3.91334 4.13895 4.28718 4.30609 4.42903 4.46302 4.60825 4.80174 4.85505 4.95632 5.14328 5.18042 5.23540 5.32854 5.39104 5.41869 5.45519 5.49718 5.53680 5.62916 5.71250 5.78780 5.80819 5.90274 6.07866 6.21928 6.29453 6.38568 6.63502 7.31495 7.34620 7.89381 8.01750 8.32542 8.72224 9.24778 Molecular weight = 362.09amu Principal moments of inertia in cm(-1) A = 0.011403 B = 0.002924 C = 0.002466 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2454.978147 B = 9575.187504 C =11352.741285 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.537 6.537 2 C 0.566 3.434 3 N -0.699 5.699 4 C 0.119 3.881 5 C 0.119 3.881 6 C -0.146 4.146 7 C 0.113 3.887 8 N -0.641 5.641 9 C 0.635 3.365 10 O -0.499 6.499 11 C -0.046 4.046 12 N -0.493 5.493 13 S 0.403 5.597 14 N -0.594 5.594 15 C 0.382 3.618 16 O -0.646 6.646 17 C -0.108 4.108 18 C -0.037 4.037 19 C -0.124 4.124 20 C 0.280 3.720 21 C -0.088 4.088 22 C -0.041 4.041 23 C 0.093 3.907 24 O -0.458 6.458 25 O -0.579 6.579 26 H 0.406 0.594 27 H 0.076 0.924 28 H 0.083 0.917 29 H 0.097 0.903 30 H 0.097 0.903 31 H 0.091 0.909 32 H 0.079 0.921 33 H 0.089 0.911 34 H 0.166 0.834 35 H 0.173 0.827 36 H 0.174 0.826 37 H 0.070 0.930 38 H 0.073 0.927 39 H 0.349 0.651 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.082 6.142 14.990 17.304 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 -0.415 6.415 2 C 0.352 3.648 3 N -0.350 5.350 4 C -0.005 4.005 5 C 0.015 3.985 6 C -0.185 4.185 7 C -0.011 4.011 8 N -0.380 5.380 9 C 0.421 3.579 10 O -0.371 6.371 11 C -0.237 4.237 12 N -0.340 5.340 13 S 0.441 5.559 14 N -0.470 5.470 15 C 0.165 3.835 16 O -0.553 6.553 17 C -0.111 4.111 18 C -0.055 4.055 19 C -0.142 4.142 20 C 0.265 3.735 21 C -0.088 4.088 22 C -0.060 4.060 23 C 0.011 3.989 24 O -0.398 6.398 25 O -0.410 6.410 26 H 0.243 0.757 27 H 0.095 0.905 28 H 0.101 0.899 29 H 0.115 0.885 30 H 0.116 0.884 31 H 0.109 0.891 32 H 0.098 0.902 33 H 0.107 0.893 34 H 0.184 0.816 35 H 0.191 0.809 36 H 0.191 0.809 37 H 0.087 0.913 38 H 0.090 0.910 39 H 0.185 0.815 Dipole moment (debyes) X Y Z Total from point charges -6.307 6.876 13.911 16.751 hybrid contribution 0.608 -2.130 0.615 2.299 sum -5.699 4.746 14.526 16.310 Atomic orbital electron populations 1.90773 1.12987 1.87383 1.50352 1.17789 0.86933 0.83222 0.76871 1.45725 1.11000 1.05037 1.73254 1.21644 0.94342 0.81363 1.03132 1.22947 0.93409 0.94897 0.87272 1.23480 0.98936 0.94928 1.01117 1.22801 0.95877 0.83150 0.99241 1.49651 1.61752 1.08753 1.17886 1.16581 0.76374 0.84934 0.80054 1.90756 1.55411 1.12762 1.78148 1.22806 1.11505 0.88161 1.01222 1.72216 1.18223 1.20726 1.22786 1.81561 1.48622 1.18900 1.06776 1.77561 1.41459 0.98179 1.29806 1.20861 0.84619 0.93772 0.84273 1.93951 1.72701 1.01674 1.86999 1.20238 0.93560 0.94631 1.02720 1.21365 0.92650 0.95578 0.95931 1.21585 1.04793 0.86072 1.01754 1.30902 0.80127 0.59211 1.03290 1.23191 0.86688 0.97939 1.01027 1.21071 1.01995 0.87499 0.95413 1.20599 0.92858 0.84313 1.01087 1.94952 1.19193 1.28435 1.97189 1.93520 1.22826 1.24695 1.99987 0.75656 0.90521 0.89908 0.88513 0.88435 0.89052 0.90244 0.89275 0.81641 0.80938 0.80918 0.91255 0.90983 0.81498 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 106. 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 -0.54 -8.78 16.33 5.35 0.09 -8.69 16 2 C 0.57 7.96 7.78 -12.21 -0.10 7.86 16 3 N -0.70 -9.02 4.12 -61.17 -0.25 -9.27 16 4 C 0.12 1.38 5.36 -4.04 -0.02 1.36 16 5 C 0.12 1.21 4.07 -72.39 -0.29 0.92 16 6 C -0.15 -1.15 8.03 -26.22 -0.21 -1.36 16 7 C 0.11 1.27 7.61 -8.51 -0.06 1.21 16 8 N -0.64 -9.69 3.57 -178.69 -0.64 -10.33 16 9 C 0.63 13.53 7.96 -12.48 -0.10 13.44 16 10 O -0.50 -11.67 13.61 -13.00 -0.18 -11.85 16 11 C -0.05 -1.11 6.69 -83.92 -0.56 -1.67 16 12 N -0.49 -10.30 9.45 24.03 0.23 -10.07 16 13 S 0.40 8.32 24.20 -107.50 -2.60 5.71 16 14 N -0.59 -16.20 12.18 28.50 0.35 -15.85 16 15 C 0.38 11.20 8.19 -17.49 -0.14 11.06 16 16 O -0.65 -22.05 17.64 -37.39 -0.66 -22.71 16 17 C -0.11 -1.33 5.88 -104.89 -0.62 -1.95 16 18 C -0.04 -0.41 9.53 -39.20 -0.37 -0.78 16 19 C -0.12 -1.42 10.08 -39.37 -0.40 -1.81 16 20 C 0.28 3.81 10.27 -38.82 -0.40 3.41 16 21 C -0.09 -1.07 6.30 -104.38 -0.66 -1.73 16 22 C -0.04 -0.46 9.58 -39.23 -0.38 -0.84 16 23 C 0.09 1.21 7.74 35.93 0.28 1.49 16 24 O -0.46 -8.18 15.05 -56.57 -0.85 -9.03 16 25 O -0.58 -10.56 18.54 -56.57 -1.05 -11.61 16 26 H 0.41 5.05 5.37 -40.82 -0.22 4.83 16 27 H 0.08 1.09 8.14 -51.92 -0.42 0.67 16 28 H 0.08 0.78 8.14 -51.93 -0.42 0.35 16 29 H 0.10 0.78 8.14 -51.93 -0.42 0.35 16 30 H 0.10 0.79 8.12 -51.93 -0.42 0.37 16 31 H 0.09 0.45 8.14 -51.93 -0.42 0.03 16 32 H 0.08 0.77 8.14 -51.93 -0.42 0.35 16 33 H 0.09 1.13 7.29 -51.93 -0.38 0.75 16 34 H 0.17 1.63 6.39 -52.48 -0.34 1.29 16 35 H 0.17 1.68 8.06 -52.49 -0.42 1.26 16 36 H 0.17 1.71 7.64 -52.49 -0.40 1.31 16 37 H 0.07 0.75 8.14 -51.93 -0.42 0.33 16 38 H 0.07 0.85 8.14 -51.93 -0.42 0.43 16 39 H 0.35 5.21 9.30 45.56 0.42 5.63 16 LS Contribution 358.91 15.07 5.41 5.41 Total: -1.00 -40.84 358.91 -8.90 -49.74 By element: Atomic # 1 Polarization: 22.67 SS G_CDS: -4.71 Total: 17.95 kcal Atomic # 6 Polarization: 34.63 SS G_CDS: -4.03 Total: 30.60 kcal Atomic # 7 Polarization: -45.21 SS G_CDS: -0.32 Total: -45.52 kcal Atomic # 8 Polarization: -61.25 SS G_CDS: -2.65 Total: -63.90 kcal Atomic # 16 Polarization: 8.32 SS G_CDS: -2.60 Total: 5.71 kcal Total LS contribution 5.41 Total: 5.41 kcal Total: -40.84 -8.90 -49.74 kcal The number of atoms in the molecule is 39 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. REAL300032617795.mol2 40 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 158.837 kcal (2) G-P(sol) polarization free energy of solvation -40.837 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 117.999 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.904 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.741 kcal (6) G-S(sol) free energy of system = (1) + (5) 109.096 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.16 seconds