Wall clock time and date at job start Mon Jan 13 2020 20:25:49 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53035 * 109.49902 * 30.15745 * 4 2 1 6 6 C 1.53041 * 109.54175 * 181.32121 * 5 4 2 7 7 C 1.53190 * 109.30996 * 298.63358 * 6 5 4 8 8 N 1.46930 * 108.77575 * 54.63556 * 7 6 5 9 9 S 1.65601 * 120.63028 * 126.40641 * 8 7 6 10 10 O 1.42099 * 106.40175 * 203.54161 * 9 8 7 11 11 O 1.42093 * 106.40498 * 336.46445 * 9 8 7 12 12 C 1.76206 * 107.21513 * 90.00559 * 9 8 7 13 13 C 1.38213 * 119.99772 * 270.27178 * 12 9 8 14 14 C 1.38257 * 120.00215 * 179.97438 * 13 12 9 15 15 C 1.38216 * 119.99441 * 359.97438 * 14 13 12 16 16 C 1.38251 * 120.00505 * 359.97438 * 15 14 13 17 Xx 1.81001 * 120.00163 * 179.97438 * 16 15 14 18 17 F 8.87749 * 152.02029 * 306.22432 * 2 1 3 19 18 F 1.61002 * 89.99683 * 314.99741 * 17 16 15 20 19 F 1.61000 * 89.99938 * 135.00065 * 17 16 15 21 20 F 1.60992 * 89.99868 * 44.99928 * 17 16 15 22 21 F 1.61001 * 89.99754 * 225.00000 * 17 16 15 23 22 C 1.38213 * 119.99544 * 359.81538 * 16 15 14 24 23 C 1.46924 * 118.73699 * 306.39165 * 8 7 6 25 24 H 1.09002 * 109.49836 * 270.06416 * 4 2 1 26 25 H 1.09008 * 109.46339 * 301.34052 * 5 4 2 27 26 H 1.09008 * 109.45978 * 61.29725 * 5 4 2 28 27 H 1.09000 * 109.49593 * 58.58581 * 6 5 4 29 28 H 1.08998 * 109.49738 * 178.68428 * 6 5 4 30 29 H 1.09004 * 109.58889 * 174.41844 * 7 6 5 31 30 H 1.08997 * 109.59430 * 294.84953 * 7 6 5 32 31 H 1.08000 * 119.99938 * 359.97438 * 13 12 9 33 32 H 1.07994 * 120.00463 * 179.97438 * 14 13 12 34 33 H 1.08001 * 119.99370 * 179.97438 * 15 14 13 35 34 H 1.08004 * 119.99903 * 180.02562 * 23 16 15 36 35 H 1.08993 * 109.58603 * 293.81860 * 24 8 7 37 36 H 1.09003 * 109.58657 * 173.39096 * 24 8 7 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 1.1481 -2.3745 -0.7136 6 6 1.8978 -3.7082 -0.6792 7 6 3.2356 -3.5563 -1.4099 8 7 3.9741 -2.4335 -0.8160 9 16 5.5238 -2.6378 -0.2692 10 8 5.7455 -1.6205 0.6978 11 8 5.6707 -4.0228 0.0122 12 6 6.6029 -2.2867 -1.6172 13 6 6.9858 -3.2984 -2.4775 14 6 7.8321 -3.0229 -3.5355 15 6 8.2948 -1.7355 -3.7330 16 6 7.9110 -0.7233 -2.8731 17 9 9.0591 2.4613 -3.3599 18 9 10.0017 0.3901 -3.3806 19 9 7.0334 1.5346 -2.8824 20 9 8.2039 0.8339 -4.7054 21 9 8.8312 1.0907 -1.5576 22 6 7.0615 -0.9980 -1.8181 23 6 3.3115 -1.1259 -0.7167 24 1 2.1538 -1.6158 1.0351 25 1 0.1849 -2.4865 -0.2157 26 1 0.9885 -2.0741 -1.7492 27 1 2.0794 -3.9969 0.3561 28 1 1.2994 -4.4748 -1.1715 29 1 3.8163 -4.4726 -1.3034 30 1 3.0546 -3.3567 -2.4660 31 1 6.6239 -4.3042 -2.3233 32 1 8.1317 -3.8134 -4.2075 33 1 8.9563 -1.5204 -4.5593 34 1 6.7613 -0.2072 -1.1465 35 1 3.1366 -0.7281 -1.7163 36 1 3.9421 -0.4385 -0.1528 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 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 REAL300007579103.mol2 37 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 20:25:49 Heat of formation + Delta-G solvation = 204.351474 kcal Electronic energy + Delta-G solvation = -34247.571477 eV Core-core repulsion = 28447.997879 eV Total energy + Delta-G solvation = -5799.573597 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 43.18 seconds Orbital eigenvalues (eV) -43.13941 -42.94685 -42.91341 -42.75649 -42.56650 -40.59710 -38.65347 -37.67776 -36.47988 -36.19605 -32.76971 -32.52844 -32.11279 -31.87242 -30.59432 -24.63711 -24.21219 -23.68908 -23.43459 -20.65253 -19.39440 -18.33898 -17.99720 -17.45951 -16.97151 -16.93449 -15.80664 -15.36171 -14.81632 -14.61563 -14.44734 -14.30061 -14.21596 -13.89685 -13.80202 -13.59238 -13.50364 -13.40348 -13.26315 -13.18271 -13.05993 -12.89800 -12.85875 -12.63859 -12.60125 -12.54783 -12.47343 -12.41580 -12.33931 -12.30838 -12.07795 -11.90384 -11.72937 -11.12979 -10.98095 -10.84080 -10.62709 -10.62090 -10.53211 -10.39607 -10.10480 -9.88730 -8.97081 -7.66244 -7.54841 -7.06222 -4.03928 -3.54058 -2.70038 -0.66773 -0.29492 -0.07745 1.95050 2.61912 3.08073 3.25304 3.31024 3.70450 3.75668 3.83042 4.22567 4.47654 4.63226 4.66226 4.82676 4.88440 5.10569 5.16001 5.21240 5.29282 5.47759 5.67772 5.81536 5.89957 6.03671 6.12325 6.25462 6.31625 6.51227 6.67243 6.90504 6.98923 7.10245 10.52018 10.88770 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.011839 B = 0.004120 C = 0.003456 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2364.405888 B = 6794.273432 C = 8099.778166 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.693 6.693 2 C 0.499 3.501 3 O -0.694 6.694 4 C -0.164 4.164 5 C -0.094 4.094 6 C -0.131 4.131 7 C 0.115 3.885 8 N -0.984 5.984 9 S 2.681 3.319 10 O -0.925 6.925 11 O -0.939 6.939 12 C -0.629 4.629 13 C -0.008 4.008 14 C -0.083 4.083 15 C -0.061 4.061 16 C 0.356 3.644 17 F -0.126 7.126 18 F -0.188 7.188 19 F -0.139 7.139 20 F -0.185 7.185 21 F -0.157 7.157 22 C -0.013 4.013 23 C 0.137 3.863 24 H 0.071 0.929 25 H 0.072 0.928 26 H 0.057 0.943 27 H 0.065 0.935 28 H 0.072 0.928 29 H 0.089 0.911 30 H 0.071 0.929 31 H 0.181 0.819 32 H 0.186 0.814 33 H 0.191 0.809 34 H 0.199 0.801 35 H 0.070 0.930 36 H 0.101 0.899 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.028 -18.044 -9.319 25.264 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 -0.608 6.608 2 C 0.333 3.667 3 O -0.610 6.610 4 C -0.187 4.187 5 C -0.132 4.132 6 C -0.170 4.170 7 C -0.010 4.010 8 N -0.826 5.826 9 S 2.765 3.235 10 O -0.915 6.915 11 O -0.929 6.929 12 C -0.708 4.708 13 C -0.026 4.026 14 C -0.101 4.101 15 C -0.079 4.079 16 C 0.349 3.651 17 F -0.126 7.126 18 F -0.186 7.186 19 F -0.137 7.137 20 F -0.183 7.183 21 F -0.156 7.156 22 C -0.032 4.032 23 C 0.013 3.987 24 H 0.089 0.911 25 H 0.091 0.909 26 H 0.076 0.924 27 H 0.084 0.916 28 H 0.090 0.910 29 H 0.107 0.893 30 H 0.089 0.911 31 H 0.198 0.802 32 H 0.203 0.797 33 H 0.208 0.792 34 H 0.216 0.784 35 H 0.089 0.911 36 H 0.119 0.881 Dipole moment (debyes) X Y Z Total from point charges 15.132 -17.929 -8.544 24.968 hybrid contribution 0.960 1.331 -0.999 1.922 sum 16.091 -16.597 -9.543 25.010 Atomic orbital electron populations 1.90631 1.17776 1.90110 1.62324 1.18050 0.86263 0.85809 0.76590 1.90663 1.73938 1.34188 1.62192 1.22639 0.94909 1.02263 0.98863 1.21234 0.98829 0.92313 1.00802 1.21939 0.95120 0.99103 1.00864 1.21600 0.94314 0.87498 0.97555 1.57824 1.27630 1.19412 1.77748 1.02933 0.72664 0.74170 0.73723 1.93680 1.84602 1.59054 1.54193 1.93605 1.85954 1.31402 1.81928 1.32439 1.19545 0.94615 1.24177 1.21631 0.91045 1.00180 0.89778 1.21659 0.97268 0.91913 0.99258 1.22198 0.99021 0.87073 0.99585 1.26694 0.97938 0.41551 0.98880 2.00000 1.49677 1.92846 1.70047 1.99918 1.48089 1.79543 1.91037 1.99926 1.24850 1.96039 1.92911 1.99921 1.66892 1.98088 1.53402 1.99922 1.77821 1.91061 1.46754 1.21561 0.90200 0.96847 0.94573 1.21560 0.95313 0.79961 1.01825 0.91072 0.90883 0.92447 0.91577 0.90952 0.89299 0.91088 0.80176 0.79678 0.79225 0.78422 0.91124 0.88125 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 924. 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 -0.69 -23.63 17.05 -20.23 -0.34 -23.98 16 2 C 0.50 15.47 7.55 36.00 0.27 15.74 16 3 O -0.69 -23.73 17.20 -20.23 -0.35 -24.08 16 4 C -0.16 -3.72 2.80 -91.66 -0.26 -3.98 16 5 C -0.09 -1.76 4.79 -26.69 -0.13 -1.89 16 6 C -0.13 -1.71 6.08 -26.61 -0.16 -1.87 16 7 C 0.12 1.23 6.48 -3.71 -0.02 1.21 16 8 N -0.98 -13.16 3.29 -113.52 -0.37 -13.54 16 9 S 2.68 31.90 5.73 -107.50 -0.62 31.29 16 10 O -0.93 -14.70 15.87 -57.17 -0.91 -15.60 16 11 O -0.94 -11.09 15.88 -57.17 -0.91 -12.00 16 12 C -0.63 -5.29 5.97 -39.59 -0.24 -5.53 16 13 C -0.01 -0.03 9.52 -39.58 -0.38 -0.41 16 14 C -0.08 -0.20 10.05 -39.58 -0.40 -0.60 16 15 C -0.06 -0.35 8.62 -39.58 -0.34 -0.69 16 16 C 0.36 3.78 4.82 -39.59 -0.19 3.59 16 17 F -0.13 -2.56 16.66 2.25 0.04 -2.52 16 18 F -0.19 -2.96 15.31 2.25 0.03 -2.93 16 19 F -0.14 -2.56 15.31 2.25 0.03 -2.53 16 20 F -0.18 -3.00 15.32 2.25 0.03 -2.96 16 21 F -0.16 -2.78 15.31 2.25 0.03 -2.75 16 22 C -0.01 -0.14 8.10 -39.59 -0.32 -0.46 16 23 C 0.14 2.56 5.26 -3.71 -0.02 2.54 16 24 H 0.07 1.59 8.14 -51.93 -0.42 1.16 16 25 H 0.07 1.49 7.81 -51.92 -0.41 1.08 16 26 H 0.06 1.07 8.14 -51.92 -0.42 0.65 16 27 H 0.07 0.87 8.14 -51.93 -0.42 0.45 16 28 H 0.07 0.75 8.14 -51.93 -0.42 0.33 16 29 H 0.09 0.69 6.92 -51.93 -0.36 0.33 16 30 H 0.07 0.62 8.14 -51.93 -0.42 0.20 16 31 H 0.18 0.26 7.62 -52.49 -0.40 -0.14 16 32 H 0.19 -0.38 8.06 -52.49 -0.42 -0.80 16 33 H 0.19 0.80 7.40 -52.49 -0.39 0.41 16 34 H 0.20 2.35 6.96 -52.48 -0.37 1.98 16 35 H 0.07 1.30 8.14 -51.93 -0.42 0.88 16 36 H 0.10 2.01 6.81 -51.93 -0.35 1.66 16 LS Contribution 333.38 15.07 5.02 5.02 Total: -1.00 -45.04 333.38 -5.71 -50.75 By element: Atomic # 1 Polarization: 13.41 SS G_CDS: -5.23 Total: 8.18 kcal Atomic # 6 Polarization: 9.82 SS G_CDS: -2.18 Total: 7.64 kcal Atomic # 7 Polarization: -13.16 SS G_CDS: -0.37 Total: -13.54 kcal Atomic # 8 Polarization: -73.14 SS G_CDS: -2.51 Total: -75.65 kcal Atomic # 9 Polarization: -13.86 SS G_CDS: 0.18 Total: -13.69 kcal Atomic # 16 Polarization: 31.90 SS G_CDS: -0.62 Total: 31.29 kcal Total LS contribution 5.02 Total: 5.02 kcal Total: -45.04 -5.71 -50.75 kcal The number of atoms in the molecule is 36 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. REAL300007579103.mol2 37 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 255.099 kcal (2) G-P(sol) polarization free energy of solvation -45.036 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 210.063 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.711 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.747 kcal (6) G-S(sol) free energy of system = (1) + (5) 204.351 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 43.18 seconds