Wall clock time and date at job start Tue Jan 14 2020 15:11:48 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 H 1.08999 * 109.47470 * 54.99659 * 4 2 1 6 6 O 1.42896 * 109.47700 * 174.99948 * 4 2 1 7 7 C 1.53011 * 109.46906 * 295.00032 * 4 2 1 8 8 C 1.53000 * 109.47049 * 174.99863 * 7 4 2 9 9 N 1.46497 * 109.46700 * 179.97438 * 8 7 4 10 10 S 1.65602 * 119.99713 * 165.00009 * 9 8 7 11 11 O 1.42101 * 106.40132 * 178.54129 * 10 9 8 12 12 O 1.42097 * 106.40197 * 311.46232 * 10 9 8 13 13 C 1.76196 * 107.21779 * 65.00091 * 10 9 8 14 14 C 1.38231 * 120.00485 * 270.27113 * 13 10 9 15 15 C 1.38234 * 120.00393 * 180.02562 * 14 13 10 16 16 C 1.38230 * 119.99866 * 359.97438 * 15 14 13 17 Xx 1.81002 * 119.99853 * 179.97438 * 16 15 14 18 17 F 9.18048 * 152.99404 * 143.89320 * 6 1 2 19 18 F 1.61006 * 89.99824 * 135.00382 * 17 16 15 20 19 F 1.60999 * 90.00119 * 315.00613 * 17 16 15 21 20 F 1.61000 * 90.00039 * 225.00608 * 17 16 15 22 21 F 1.61000 * 89.99961 * 45.00608 * 17 16 15 23 22 C 1.38238 * 120.00315 * 359.96086 * 16 15 14 24 23 C 1.38230 * 119.99524 * 359.85877 * 23 16 15 25 24 H 0.96706 * 113.99827 * 59.99225 * 6 4 2 26 25 H 1.09001 * 109.46360 * 294.99538 * 7 4 2 27 26 H 1.08999 * 109.47071 * 54.99786 * 7 4 2 28 27 H 1.08999 * 109.47051 * 300.00048 * 8 7 4 29 28 H 1.09000 * 109.46723 * 60.00038 * 8 7 4 30 29 H 0.97000 * 120.00618 * 344.99985 * 9 8 7 31 30 H 1.08004 * 119.99670 * 359.97438 * 14 13 10 32 31 H 1.08004 * 119.99969 * 179.97438 * 15 14 13 33 32 H 1.07995 * 120.00290 * 180.02562 * 23 16 15 34 33 H 1.08002 * 120.00161 * 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 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 1 1.6441 -1.9184 -0.8327 6 8 3.3733 -1.0470 -0.1125 7 6 1.6999 -2.0453 1.3171 8 6 2.3630 -3.4234 1.2721 9 7 2.1022 -4.1320 2.5275 10 16 2.3693 -5.7632 2.6285 11 8 2.0596 -6.1386 3.9636 12 8 1.7428 -6.3434 1.4928 13 6 4.1006 -6.0215 2.4280 14 6 4.6289 -6.2155 1.1654 15 6 5.9871 -6.4187 1.0081 16 6 6.8172 -6.4275 2.1133 17 9 10.1775 -6.9294 1.7261 18 9 8.8950 -5.4833 2.9253 19 9 8.2961 -7.9052 0.8896 20 9 8.5833 -7.7284 3.1413 21 9 8.6078 -5.6602 0.6735 22 6 6.2892 -6.2322 3.3759 23 6 4.9315 -6.0253 3.5328 24 1 3.7353 -0.5050 0.6019 25 1 2.1084 -1.4725 2.1496 26 1 0.6246 -2.1637 1.4504 27 1 1.9546 -3.9962 0.4395 28 1 3.4383 -3.3049 1.1388 29 1 1.7730 -3.6457 3.2996 30 1 3.9802 -6.2090 0.3018 31 1 6.3997 -6.5706 0.0216 32 1 6.9378 -6.2387 4.2394 33 1 4.5190 -5.8723 4.5191 RHF calculation, no. of doubly occupied orbitals= 64 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 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 REAL300016213988.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 15:11:48 Heat of formation + Delta-G solvation = 149.977186 kcal Electronic energy + Delta-G solvation = -31498.976803 eV Core-core repulsion = 25662.126927 eV Total energy + Delta-G solvation = -5836.849876 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 12.04 seconds Orbital eigenvalues (eV) -43.67361 -43.62998 -43.00291 -42.81400 -42.64608 -40.62178 -38.16624 -37.79788 -36.41681 -36.13020 -34.89193 -32.63711 -32.42258 -32.31608 -30.40680 -25.47513 -24.25538 -23.96410 -21.86626 -20.26521 -19.02156 -18.52137 -17.89677 -17.04973 -16.22676 -16.12863 -15.87117 -15.57610 -15.37228 -15.07784 -14.89807 -14.78474 -14.45853 -14.07268 -14.04016 -13.85114 -13.74168 -13.49922 -13.45342 -13.15426 -12.98726 -12.90972 -12.81453 -12.72464 -12.65664 -12.61932 -12.53325 -12.44617 -12.36626 -12.26864 -11.94605 -11.57344 -11.51137 -11.25798 -11.18423 -10.90152 -10.76052 -10.53099 -10.17303 -9.87357 -9.72767 -7.84770 -7.71136 -7.06508 -4.30544 -3.96082 -2.72120 -0.80232 -0.22438 -0.21147 1.88418 2.47569 3.07135 3.12496 3.24233 3.39124 3.78550 4.11989 4.27745 4.31897 4.59410 4.61591 4.74549 4.86705 4.96410 5.12459 5.14910 5.35035 5.53396 5.57494 5.88932 6.13457 6.45394 6.49821 6.59272 6.73970 8.38780 10.34198 10.70131 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.012098 B = 0.003254 C = 0.002767 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2313.970736 B = 8603.454398 C =10115.937856 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.694 6.694 2 C 0.470 3.530 3 O -0.687 6.687 4 C 0.037 3.963 5 H 0.096 0.904 6 O -0.561 6.561 7 C -0.138 4.138 8 C 0.112 3.888 9 N -1.106 6.106 10 S 2.699 3.301 11 O -0.946 6.946 12 O -0.936 6.936 13 C -0.675 4.675 14 C 0.035 3.965 15 C -0.128 4.128 16 C 0.410 3.590 17 F -0.003 7.003 18 F -0.118 7.118 19 F -0.181 7.181 20 F -0.242 7.242 21 F -0.212 7.212 22 C -0.130 4.130 23 C 0.034 3.966 24 H 0.371 0.629 25 H 0.068 0.932 26 H 0.086 0.914 27 H 0.083 0.917 28 H 0.073 0.927 29 H 0.424 0.576 30 H 0.192 0.808 31 H 0.190 0.810 32 H 0.187 0.813 33 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.232 -18.797 9.233 22.887 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 -0.610 6.610 2 C 0.305 3.695 3 O -0.602 6.602 4 C -0.026 4.026 5 H 0.114 0.886 6 O -0.366 6.366 7 C -0.178 4.178 8 C -0.013 4.013 9 N -0.869 5.869 10 S 2.782 3.218 11 O -0.935 6.935 12 O -0.926 6.926 13 C -0.756 4.756 14 C 0.016 3.984 15 C -0.146 4.146 16 C 0.402 3.598 17 F -0.003 7.003 18 F -0.118 7.118 19 F -0.180 7.180 20 F -0.239 7.239 21 F -0.209 7.209 22 C -0.148 4.148 23 C 0.016 3.984 24 H 0.218 0.782 25 H 0.087 0.913 26 H 0.105 0.895 27 H 0.102 0.898 28 H 0.091 0.909 29 H 0.260 0.740 30 H 0.209 0.791 31 H 0.207 0.793 32 H 0.204 0.796 33 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges 8.447 -19.562 8.648 22.996 hybrid contribution 2.290 0.198 0.557 2.365 sum 10.737 -19.364 9.205 23.979 Atomic orbital electron populations 1.90663 1.17814 1.90307 1.62253 1.18827 0.86637 0.87028 0.77000 1.90655 1.73884 1.33941 1.61745 1.23190 0.82704 1.00944 0.95720 0.88609 1.86331 1.22762 1.74115 1.53441 1.22218 1.02411 0.93232 0.99947 1.21606 1.01039 0.95013 0.83673 1.55484 1.81395 1.27971 1.22078 1.02218 0.72647 0.72925 0.74007 1.93638 1.82092 1.81470 1.36346 1.93655 1.71007 1.75650 1.52250 1.32055 1.30340 1.13842 0.99367 1.21320 0.89831 0.89516 0.97724 1.21985 0.89657 1.01623 1.01374 1.27108 0.38909 0.99808 0.93978 1.99968 1.15801 1.89572 1.94943 1.99956 1.98450 1.66638 1.46719 1.99916 1.33542 1.90257 1.94249 1.99925 1.95293 1.34245 1.94430 1.99928 1.97276 1.99365 1.24299 1.21983 0.94597 1.01764 0.96470 1.21233 0.86796 0.90226 1.00167 0.78228 0.91337 0.89504 0.89834 0.90916 0.73953 0.79104 0.79342 0.79607 0.79189 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 297. 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 -23.24 17.89 -20.23 -0.36 -23.60 16 2 C 0.47 14.29 7.40 36.00 0.27 14.56 16 3 O -0.69 -23.15 17.22 -26.61 -0.46 -23.61 16 4 C 0.04 0.81 3.46 -27.88 -0.10 0.71 16 5 H 0.10 2.01 8.14 -51.93 -0.42 1.58 16 6 O -0.56 -11.50 12.53 -55.02 -0.69 -12.19 16 7 C -0.14 -2.25 5.01 -26.73 -0.13 -2.39 16 8 C 0.11 1.23 6.12 -4.04 -0.02 1.21 16 9 N -1.11 -9.00 6.00 -10.61 -0.06 -9.06 16 10 S 2.70 20.53 5.74 -107.50 -0.62 19.91 16 11 O -0.95 -8.81 17.28 -57.17 -0.99 -9.80 16 12 O -0.94 -9.81 16.76 -57.17 -0.96 -10.76 16 13 C -0.68 -3.70 5.95 -39.58 -0.24 -3.94 16 14 C 0.03 0.18 9.52 -39.59 -0.38 -0.20 16 15 C -0.13 -0.81 8.62 -39.59 -0.34 -1.15 16 16 C 0.41 3.42 4.82 -39.58 -0.19 3.23 16 17 F 0.00 -0.05 16.66 2.25 0.04 -0.01 16 18 F -0.12 -1.55 15.30 2.25 0.03 -1.51 16 19 F -0.18 -2.53 15.32 2.25 0.03 -2.49 16 20 F -0.24 -3.35 15.31 2.25 0.03 -3.32 16 21 F -0.21 -3.03 15.31 2.25 0.03 -2.99 16 22 C -0.13 -0.73 8.62 -39.58 -0.34 -1.07 16 23 C 0.03 0.14 9.52 -39.58 -0.38 -0.23 16 24 H 0.37 6.88 8.79 45.56 0.40 7.28 16 25 H 0.07 1.05 8.14 -51.93 -0.42 0.63 16 26 H 0.09 1.51 8.07 -51.93 -0.42 1.09 16 27 H 0.08 0.89 7.75 -51.93 -0.40 0.49 16 28 H 0.07 0.69 7.82 -51.93 -0.41 0.28 16 29 H 0.42 2.90 8.65 -34.47 -0.30 2.60 16 30 H 0.19 0.59 7.62 -52.48 -0.40 0.19 16 31 H 0.19 1.03 7.40 -52.48 -0.39 0.64 16 32 H 0.19 0.79 7.40 -52.49 -0.39 0.40 16 33 H 0.19 0.28 7.62 -52.49 -0.40 -0.12 16 LS Contribution 327.76 15.07 4.94 4.94 Total: -1.00 -44.30 327.76 -4.42 -48.72 By element: Atomic # 1 Polarization: 18.62 SS G_CDS: -3.55 Total: 15.07 kcal Atomic # 6 Polarization: 12.57 SS G_CDS: -1.85 Total: 10.72 kcal Atomic # 7 Polarization: -9.00 SS G_CDS: -0.06 Total: -9.06 kcal Atomic # 8 Polarization: -76.51 SS G_CDS: -3.46 Total: -79.97 kcal Atomic # 9 Polarization: -10.50 SS G_CDS: 0.18 Total: -10.33 kcal Atomic # 16 Polarization: 20.53 SS G_CDS: -0.62 Total: 19.91 kcal Total LS contribution 4.94 Total: 4.94 kcal Total: -44.30 -4.42 -48.72 kcal The number of atoms in the molecule is 33 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. REAL300016213988.mol2 34 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 198.694 kcal (2) G-P(sol) polarization free energy of solvation -44.296 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 154.398 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.421 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.717 kcal (6) G-S(sol) free energy of system = (1) + (5) 149.977 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.04 seconds