Wall clock time and date at job start Thu Jan 16 2020 19:23:08 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 1.53006 * 1 3 3 C 1.52997 * 109.47127 * 2 1 4 4 H 1.08998 * 109.47192 * 305.00392 * 3 2 1 5 5 C 1.53000 * 109.47060 * 65.00062 * 3 2 1 6 6 C 1.53001 * 109.47049 * 185.00237 * 3 2 1 7 7 H 1.08998 * 109.47252 * 60.00195 * 6 3 2 8 8 N 1.46496 * 109.46907 * 180.02562 * 6 3 2 9 9 S 1.65598 * 120.00055 * 214.99684 * 8 6 3 10 10 O 1.42104 * 106.40529 * 178.54137 * 9 8 6 11 11 O 1.42101 * 106.40155 * 311.46350 * 9 8 6 12 12 C 1.76203 * 107.21761 * 65.00184 * 9 8 6 13 13 C 1.38214 * 120.00064 * 270.27738 * 12 9 8 14 14 C 1.38252 * 119.99886 * 179.97438 * 13 12 9 15 15 C 1.38213 * 120.00428 * 359.97354 * 14 13 12 16 16 C 1.38256 * 119.99873 * 359.97438 * 15 14 13 17 Xx 1.81001 * 120.00364 * 179.97438 * 16 15 14 18 17 F 9.25795 * 96.61404 * 315.03800 * 2 1 3 19 18 F 1.60996 * 89.99835 * 314.99985 * 17 16 15 20 19 F 1.60997 * 90.00013 * 134.99387 * 17 16 15 21 20 F 1.61002 * 89.99481 * 44.99789 * 17 16 15 22 21 F 1.60998 * 90.00195 * 224.99714 * 17 16 15 23 22 C 1.38217 * 119.99876 * 359.80642 * 16 15 14 24 23 C 1.50702 * 109.46781 * 300.00177 * 6 3 2 25 24 O 1.21915 * 120.00128 * 70.00341 * 24 6 3 26 25 O 1.21925 * 119.99446 * 249.99573 * 24 6 3 27 26 H 1.09001 * 109.47002 * 299.99574 * 1 2 3 28 27 H 1.08993 * 109.46955 * 60.00011 * 1 2 3 29 28 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 30 29 H 1.09001 * 109.46801 * 120.00272 * 2 1 3 31 30 H 1.09001 * 109.46998 * 239.99868 * 2 1 3 32 31 H 1.09000 * 109.47227 * 300.00275 * 5 3 2 33 32 H 1.09006 * 109.46717 * 59.99823 * 5 3 2 34 33 H 1.08995 * 109.47185 * 179.97438 * 5 3 2 35 34 H 0.97000 * 120.00037 * 35.00212 * 8 6 3 36 35 H 1.07998 * 119.99945 * 359.97125 * 13 12 9 37 36 H 1.08003 * 120.00068 * 179.97438 * 14 13 12 38 37 H 1.08002 * 120.00350 * 179.97438 * 15 14 13 39 38 H 1.07993 * 120.00151 * 179.97438 * 23 16 15 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 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 1 1.6054 1.9815 -0.8417 5 6 1.6353 2.1265 1.3074 6 6 3.5649 1.4443 -0.1258 7 1 3.8532 0.9570 -1.0572 8 7 4.0532 2.8254 -0.1252 9 16 5.3650 3.2403 -1.0468 10 8 5.5632 4.6347 -0.8582 11 8 6.3673 2.2695 -0.7781 12 6 4.9053 3.0269 -2.7343 13 6 5.1048 1.8088 -3.3562 14 6 4.7436 1.6412 -4.6802 15 6 4.1824 2.6916 -5.3818 16 6 3.9818 3.9097 -4.7594 17 9 2.5964 6.5071 -6.4985 18 9 4.2095 4.9637 -6.9285 19 9 2.2856 5.6071 -4.4280 20 9 2.1340 4.2899 -6.2788 21 9 4.3613 6.2810 -5.0776 22 6 4.3388 4.0759 -3.4345 23 6 4.1657 0.6989 1.0381 24 8 4.0362 -0.5106 1.1197 25 8 4.7815 1.3056 1.8979 26 1 -0.3633 0.5138 0.8900 27 1 -0.3633 0.5138 -0.8899 28 1 -0.3633 -1.0277 -0.0005 29 1 1.8933 -0.5139 0.8900 30 1 1.8934 -0.5139 -0.8900 31 1 0.5490 2.1252 1.3970 32 1 2.0700 1.5874 2.1492 33 1 1.9990 3.1540 1.3076 34 1 3.6082 3.4970 0.4152 35 1 5.5429 0.9879 -2.8080 36 1 4.8999 0.6895 -5.1663 37 1 3.9007 2.5608 -6.4161 38 1 4.1825 5.0275 -2.9484 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 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 REAL300017049147.mol2 39 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 19:23:08 Heat of formation + Delta-G solvation = 195.922688 kcal Electronic energy + Delta-G solvation = -35073.349706 eV Core-core repulsion = 29246.099131 eV Total energy + Delta-G solvation = -5827.250576 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 47.01 seconds Orbital eigenvalues (eV) -43.13968 -42.98674 -42.91385 -42.80472 -42.56417 -40.47632 -38.51741 -37.19300 -35.81605 -35.44691 -33.60951 -32.62349 -32.13666 -31.95043 -29.08686 -26.39041 -24.40360 -23.52041 -23.01932 -20.19009 -19.59259 -18.46339 -18.00755 -17.47549 -16.75156 -16.68603 -15.67733 -15.25976 -14.99122 -14.66787 -14.52428 -14.26537 -14.16169 -13.91248 -13.82779 -13.52167 -13.35093 -13.23650 -13.15260 -13.10620 -13.05625 -12.89015 -12.63962 -12.60131 -12.58858 -12.46769 -12.33694 -12.26134 -12.16113 -12.03068 -11.93222 -11.56837 -11.49405 -11.40102 -11.12540 -11.06141 -10.71563 -10.64963 -10.44127 -10.35856 -10.29620 -10.12488 -10.06654 -9.69945 -7.70931 -7.55521 -7.01835 -4.06064 -3.56234 -2.64530 -0.51531 -0.17796 0.26719 2.10537 3.03388 3.19925 3.41521 3.69214 3.85163 3.90625 3.99382 4.56292 4.61118 4.79166 4.90586 4.99175 5.06275 5.27441 5.32013 5.34821 5.50793 5.76460 5.78661 5.88248 5.99637 6.10147 6.24380 6.31298 6.42333 6.57074 6.59412 6.65721 6.85513 7.12056 7.32591 10.44014 10.81407 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012502 B = 0.003936 C = 0.003574 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2239.148084 B = 7112.973569 C = 7832.994419 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C -0.119 4.119 3 C -0.079 4.079 4 H 0.060 0.940 5 C -0.146 4.146 6 C 0.079 3.921 7 H 0.073 0.927 8 N -1.071 6.071 9 S 2.686 3.314 10 O -0.949 6.949 11 O -0.914 6.914 12 C -0.627 4.627 13 C -0.006 4.006 14 C -0.078 4.078 15 C -0.065 4.065 16 C 0.352 3.648 17 F -0.134 7.134 18 F -0.180 7.180 19 F -0.159 7.159 20 F -0.177 7.177 21 F -0.157 7.157 22 C -0.014 4.014 23 C 0.496 3.504 24 O -0.687 6.687 25 O -0.675 6.675 26 H 0.053 0.947 27 H 0.044 0.956 28 H 0.049 0.951 29 H 0.094 0.906 30 H 0.056 0.944 31 H 0.051 0.949 32 H 0.067 0.933 33 H 0.049 0.951 34 H 0.419 0.581 35 H 0.186 0.814 36 H 0.188 0.812 37 H 0.190 0.810 38 H 0.196 0.804 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.566 0.650 -12.434 12.712 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 -0.208 4.208 2 C -0.157 4.157 3 C -0.099 4.099 4 H 0.078 0.922 5 C -0.203 4.203 6 C -0.030 4.030 7 H 0.091 0.909 8 N -0.836 5.836 9 S 2.766 3.234 10 O -0.939 6.939 11 O -0.904 6.904 12 C -0.704 4.704 13 C -0.024 4.024 14 C -0.096 4.096 15 C -0.082 4.082 16 C 0.346 3.654 17 F -0.134 7.134 18 F -0.178 7.178 19 F -0.157 7.157 20 F -0.176 7.176 21 F -0.155 7.155 22 C -0.033 4.033 23 C 0.328 3.672 24 O -0.603 6.603 25 O -0.589 6.589 26 H 0.072 0.928 27 H 0.063 0.937 28 H 0.068 0.932 29 H 0.113 0.887 30 H 0.075 0.925 31 H 0.070 0.930 32 H 0.086 0.914 33 H 0.068 0.932 34 H 0.257 0.743 35 H 0.203 0.797 36 H 0.205 0.795 37 H 0.207 0.793 38 H 0.213 0.787 Dipole moment (debyes) X Y Z Total from point charges -1.492 0.559 -11.972 12.078 hybrid contribution -1.473 1.502 -1.634 2.664 sum -2.965 2.061 -13.607 14.078 Atomic orbital electron populations 1.21846 0.96994 1.00912 1.01003 1.21611 0.93952 0.95609 1.04545 1.21119 0.93366 0.97281 0.98116 0.92157 1.21840 1.00170 1.00063 0.98216 1.22654 0.95856 0.80204 1.04321 0.90944 1.55029 1.52594 1.18223 1.57736 1.02848 0.74254 0.73968 0.72349 1.93609 1.84638 1.31257 1.84414 1.93696 1.53976 1.61634 1.81082 1.32649 1.12449 0.97483 1.27857 1.21824 0.89612 0.96193 0.94816 1.21730 0.97381 0.97126 0.93404 1.22204 0.95276 0.85533 1.05206 1.26883 0.98089 0.60491 0.79986 2.00000 1.24950 1.94243 1.94244 1.99919 1.33171 1.99061 1.85633 1.99922 1.51880 1.92621 1.71280 1.99920 1.49857 1.70996 1.96797 1.99922 1.25466 1.90707 1.99404 1.21502 0.91259 1.02009 0.88505 1.18162 0.79338 0.86021 0.83672 1.90649 1.69570 1.18004 1.82087 1.90658 1.50223 1.73561 1.44441 0.92836 0.93724 0.93190 0.88731 0.92517 0.92975 0.91365 0.93250 0.74325 0.79704 0.79467 0.79270 0.78710 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 854. 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 -0.15 -2.02 9.67 37.16 0.36 -1.66 16 2 C -0.12 -2.02 4.72 -26.73 -0.13 -2.14 16 3 C -0.08 -1.31 2.40 -90.62 -0.22 -1.53 16 4 H 0.06 0.83 8.14 -51.93 -0.42 0.41 16 5 C -0.15 -2.44 8.52 37.16 0.32 -2.12 16 6 C 0.08 1.54 2.51 -69.08 -0.17 1.36 16 7 H 0.07 1.21 7.21 -51.93 -0.37 0.84 16 8 N -1.07 -18.34 4.94 -5.88 -0.03 -18.37 16 9 S 2.69 42.00 5.65 -107.50 -0.61 41.39 16 10 O -0.95 -15.96 17.28 -57.17 -0.99 -16.95 16 11 O -0.91 -17.62 17.05 -57.17 -0.97 -18.59 16 12 C -0.63 -6.85 5.82 -39.58 -0.23 -7.08 16 13 C -0.01 -0.05 8.89 -39.59 -0.35 -0.40 16 14 C -0.08 -0.39 10.05 -39.59 -0.40 -0.78 16 15 C -0.06 -0.45 8.62 -39.58 -0.34 -0.79 16 16 C 0.35 3.90 4.82 -39.58 -0.19 3.71 16 17 F -0.13 -2.63 16.65 2.25 0.04 -2.59 16 18 F -0.18 -2.84 15.30 2.25 0.03 -2.80 16 19 F -0.16 -2.68 15.31 2.25 0.03 -2.65 16 20 F -0.18 -2.82 15.31 2.25 0.03 -2.78 16 21 F -0.16 -2.67 15.32 2.25 0.03 -2.64 16 22 C -0.01 -0.16 8.10 -39.58 -0.32 -0.48 16 23 C 0.50 13.65 5.89 36.01 0.21 13.86 16 24 O -0.69 -20.89 15.69 -20.22 -0.32 -21.20 16 25 O -0.67 -21.07 17.36 -20.23 -0.35 -21.42 16 26 H 0.05 0.70 6.57 -51.93 -0.34 0.36 16 27 H 0.04 0.53 8.14 -51.93 -0.42 0.11 16 28 H 0.05 0.62 8.14 -51.93 -0.42 0.20 16 29 H 0.09 1.99 6.22 -51.93 -0.32 1.66 16 30 H 0.06 0.91 8.14 -51.93 -0.42 0.49 16 31 H 0.05 0.73 6.56 -51.93 -0.34 0.39 16 32 H 0.07 1.39 7.22 -51.93 -0.37 1.01 16 33 H 0.05 0.75 6.50 -51.93 -0.34 0.41 16 34 H 0.42 6.57 7.03 -34.47 -0.24 6.33 16 35 H 0.19 1.37 7.62 -52.49 -0.40 0.97 16 36 H 0.19 0.13 8.06 -52.48 -0.42 -0.30 16 37 H 0.19 0.97 7.40 -52.49 -0.39 0.59 16 38 H 0.20 2.15 6.96 -52.49 -0.37 1.78 16 LS Contribution 345.78 15.07 5.21 5.21 Total: -1.00 -41.26 345.78 -4.94 -46.21 By element: Atomic # 1 Polarization: 20.85 SS G_CDS: -5.60 Total: 15.24 kcal Atomic # 6 Polarization: 3.40 SS G_CDS: -1.46 Total: 1.94 kcal Atomic # 7 Polarization: -18.34 SS G_CDS: -0.03 Total: -18.37 kcal Atomic # 8 Polarization: -75.53 SS G_CDS: -2.63 Total: -78.16 kcal Atomic # 9 Polarization: -13.63 SS G_CDS: 0.18 Total: -13.46 kcal Atomic # 16 Polarization: 42.00 SS G_CDS: -0.61 Total: 41.39 kcal Total LS contribution 5.21 Total: 5.21 kcal Total: -41.26 -4.94 -46.21 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. REAL300017049147.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 242.129 kcal (2) G-P(sol) polarization free energy of solvation -41.262 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 200.868 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.945 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.207 kcal (6) G-S(sol) free energy of system = (1) + (5) 195.923 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 47.01 seconds