Wall clock time and date at job start Mon Jan 13 2020 21:09:23 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 N 1.46500 * 109.47249 * 2 1 4 4 S 1.65602 * 119.99544 * 264.99858 * 3 2 1 5 5 O 1.42106 * 106.39936 * 178.53986 * 4 3 2 6 6 O 1.42099 * 106.40428 * 311.45917 * 4 3 2 7 7 C 1.76197 * 107.21944 * 64.99933 * 4 3 2 8 8 C 1.38232 * 120.00227 * 270.27174 * 7 4 3 9 9 C 1.38240 * 120.00021 * 180.02562 * 8 7 4 10 10 C 1.38230 * 120.00050 * 359.97438 * 9 8 7 11 Xx 1.81000 * 119.99792 * 179.97438 * 10 9 8 12 11 F 8.57701 * 47.32948 * 296.24350 * 2 1 3 13 12 F 1.61010 * 89.99812 * 135.00269 * 11 10 9 14 13 F 1.60993 * 90.00248 * 315.00350 * 11 10 9 15 14 F 1.60993 * 90.00168 * 225.00139 * 11 10 9 16 15 F 1.61002 * 89.99960 * 45.00500 * 11 10 9 17 16 C 1.38231 * 119.99953 * 359.95902 * 10 9 8 18 17 C 1.38234 * 120.00432 * 359.85632 * 17 10 9 19 18 C 1.50699 * 109.46866 * 119.99697 * 2 1 3 20 19 O 1.21923 * 119.99935 * 89.99789 * 19 2 1 21 20 O 1.21931 * 120.00170 * 269.99915 * 19 2 1 22 21 H 1.09001 * 109.47002 * 60.00085 * 1 2 3 23 22 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 24 23 H 1.09000 * 109.47050 * 300.00351 * 1 2 3 25 24 H 1.09000 * 109.47050 * 239.99649 * 2 1 3 26 25 H 0.97001 * 120.00272 * 84.99719 * 3 2 1 27 26 H 1.07997 * 119.99807 * 359.97438 * 8 7 4 28 27 H 1.08006 * 119.99516 * 179.97438 * 9 8 7 29 28 H 1.08006 * 120.00085 * 180.02562 * 17 10 9 30 29 H 1.07998 * 120.00441 * 179.97438 * 18 17 10 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 7 2.0184 1.3812 0.0000 4 16 2.4123 2.1201 -1.4288 5 8 2.8125 3.4432 -1.0992 6 8 3.2437 1.2098 -2.1354 7 6 0.9276 2.2682 -2.3660 8 6 0.5489 1.2542 -3.2257 9 6 -0.6157 1.3707 -3.9614 10 6 -1.4017 2.5009 -3.8370 11 9 -4.2833 2.7886 -5.6563 12 9 -3.7023 3.1755 -3.4903 13 9 -2.1499 2.1319 -6.1112 14 9 -2.5377 4.1707 -5.1747 15 9 -3.3146 1.1367 -4.4268 16 6 -1.0236 3.5144 -2.9763 17 6 0.1389 3.3963 -2.2377 18 6 2.0323 -0.7103 1.2305 19 8 2.2355 -1.9122 1.2004 20 8 2.2355 -0.0832 2.2563 21 1 -0.3633 0.5138 -0.8900 22 1 -0.3633 -1.0276 0.0005 23 1 -0.3633 0.5139 0.8900 24 1 1.8934 -0.5139 -0.8900 25 1 2.1111 1.8629 0.8368 26 1 1.1632 0.3713 -3.3232 27 1 -0.9114 0.5785 -4.6334 28 1 -1.6379 4.3973 -2.8787 29 1 0.4345 4.1882 -1.5655 RHF calculation, no. of doubly occupied orbitals= 58 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=WATER REAL300007635377.mol2 30 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 21:09:23 Heat of formation + Delta-G solvation = 202.989950 kcal Electronic energy + Delta-G solvation = -28022.007465 eV Core-core repulsion = 22661.676206 eV Total energy + Delta-G solvation = -5360.331259 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 322.036 amu Computer time = 7.30 seconds Orbital eigenvalues (eV) -43.84570 -41.60239 -40.72268 -40.17387 -40.10351 -40.05273 -39.90216 -39.23920 -38.99774 -38.44932 -37.61482 -32.64802 -32.46730 -32.22147 -26.90932 -24.16335 -24.07370 -23.02885 -21.94166 -20.43740 -19.91675 -19.09517 -19.03690 -18.53576 -17.38665 -16.90396 -16.32899 -16.15077 -15.76710 -15.58323 -14.90891 -14.79888 -14.26712 -14.03665 -13.98723 -13.75670 -13.71169 -13.60170 -13.42639 -12.97048 -12.66385 -12.41824 -12.10091 -12.04340 -11.37538 -11.01833 -10.97039 -10.66034 -10.57494 -10.46666 -10.28227 -10.07362 -9.95105 -9.78580 -9.60517 -9.24165 -8.63092 -8.51356 -5.84063 -2.78269 -1.80988 -0.99757 -0.67976 -0.39801 -0.16776 0.33564 0.69504 1.82650 1.99154 2.13870 2.32798 2.68934 2.78139 3.32493 3.43949 3.61882 3.79814 3.83180 3.99818 4.17470 4.33448 4.34732 4.40194 4.57652 4.62760 4.66777 4.81384 5.31005 5.51985 Molecular weight = 322.04amu Principal moments of inertia in cm(-1) A = 0.019636 B = 0.004392 C = 0.004028 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1425.582226 B = 6373.607888 C = 6949.517163 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.183 4.183 2 C 0.269 3.731 3 N -0.944 5.944 4 S 2.728 3.272 5 O -0.895 6.895 6 O -0.894 6.894 7 C -0.718 4.718 8 C 0.044 3.956 9 C -0.175 4.175 10 C 0.476 3.524 11 F -0.280 7.280 12 F -0.590 7.590 13 F -0.587 7.587 14 F -0.615 7.615 15 F -0.563 7.563 16 C -0.186 4.186 17 C 0.053 3.947 18 C 0.539 3.461 19 O -0.218 6.218 20 O -0.236 6.236 21 H 0.181 0.819 22 H 0.172 0.828 23 H 0.154 0.846 24 H 0.266 0.734 25 H 0.477 0.523 26 H 0.247 0.753 27 H 0.136 0.864 28 H 0.123 0.877 29 H 0.221 0.779 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 39.353 -17.861 40.037 58.912 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 -0.239 4.239 2 C 0.138 3.862 3 N -0.716 5.716 4 S 2.813 3.187 5 O -0.886 6.886 6 O -0.883 6.883 7 C -0.801 4.801 8 C 0.026 3.974 9 C -0.194 4.194 10 C 0.465 3.535 11 F -0.280 7.280 12 F -0.585 7.585 13 F -0.585 7.585 14 F -0.612 7.612 15 F -0.561 7.561 16 C -0.205 4.205 17 C 0.034 3.966 18 C 0.342 3.658 19 O -0.106 6.106 20 O -0.125 6.125 21 H 0.197 0.803 22 H 0.189 0.811 23 H 0.172 0.828 24 H 0.281 0.719 25 H 0.325 0.675 26 H 0.263 0.737 27 H 0.153 0.847 28 H 0.141 0.859 29 H 0.238 0.762 Dipole moment (debyes) X Y Z Total from point charges 40.385 -18.004 40.267 59.804 hybrid contribution -2.973 0.840 -1.330 3.363 sum 37.412 -17.163 38.938 56.661 Atomic orbital electron populations 1.24567 0.76328 1.13805 1.09152 1.27658 0.93956 0.79479 0.85154 1.58423 1.64813 1.16618 1.31754 1.02256 0.71074 0.73809 0.71552 1.93769 1.77773 1.35244 1.81777 1.93760 1.60168 1.64668 1.69752 1.31120 1.25594 1.03417 1.19986 1.21572 0.88161 0.99996 0.87705 1.21847 0.95418 0.97649 1.04468 1.25875 0.56889 0.94332 0.76359 1.99920 1.33277 1.96027 1.98792 1.99884 1.79041 1.94872 1.84689 1.99877 1.75173 1.93017 1.90396 1.99903 1.77767 1.89916 1.93629 1.99887 1.93169 1.63494 1.99567 1.21909 1.00436 1.00342 0.97781 1.21289 0.85035 0.97104 0.93136 1.22690 0.73220 0.87104 0.82787 1.91544 1.59879 1.10402 1.48772 1.91485 1.60957 1.58803 1.01239 0.80335 0.81060 0.82781 0.71889 0.67536 0.73669 0.84667 0.85933 0.76225 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 246. 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 -0.18 4.13 9.50 71.98 0.68 4.82 15 2 C 0.27 -6.88 3.38 44.25 0.15 -6.73 15 3 N -0.94 20.66 5.44 -172.51 -0.94 19.72 15 4 S 2.73 -20.48 5.72 -56.49 -0.32 -20.81 15 5 O -0.90 0.17 17.28 -128.00 -2.21 -2.05 15 6 O -0.89 4.88 16.63 -128.00 -2.13 2.75 15 7 C -0.72 -6.15 5.07 22.27 0.11 -6.03 15 8 C 0.04 0.66 8.56 22.27 0.19 0.85 15 9 C -0.17 -7.88 8.62 22.27 0.19 -7.68 15 10 C 0.48 31.37 4.82 22.27 0.11 31.47 15 11 F -0.28 -32.31 16.66 44.97 0.75 -31.56 15 12 F -0.59 -60.74 15.31 44.97 0.69 -60.05 15 13 F -0.59 -61.58 15.32 44.97 0.69 -60.89 15 14 F -0.61 -65.86 15.32 44.97 0.69 -65.17 15 15 F -0.56 -56.50 15.31 44.97 0.69 -55.81 15 16 C -0.19 -9.16 8.62 22.27 0.19 -8.97 15 17 C 0.05 1.08 9.52 22.27 0.21 1.29 15 18 C 0.54 -12.15 7.23 71.24 0.52 -11.64 15 19 O -0.22 3.80 18.00 19.05 0.34 4.14 15 20 O -0.24 4.39 17.09 19.02 0.33 4.72 15 21 H 0.18 -2.72 6.15 -2.39 -0.01 -2.74 15 22 H 0.17 -4.51 8.14 -2.39 -0.02 -4.53 15 23 H 0.15 -3.97 8.14 -2.39 -0.02 -3.99 15 24 H 0.27 -8.99 7.50 -2.39 -0.02 -9.01 15 25 H 0.48 -13.16 8.15 -96.74 -0.79 -13.95 15 26 H 0.25 -0.68 7.62 -2.91 -0.02 -0.70 15 27 H 0.14 7.22 7.40 -2.91 -0.02 7.20 15 28 H 0.12 7.36 7.40 -2.91 -0.02 7.34 15 29 H 0.22 1.77 7.61 -2.91 -0.02 1.74 15 Total: -1.00 -286.23 291.50 -0.02 -286.26 By element: Atomic # 1 Polarization: -17.69 SS G_CDS: -0.95 Total: -18.64 kcal Atomic # 6 Polarization: -4.97 SS G_CDS: 2.36 Total: -2.62 kcal Atomic # 7 Polarization: 20.66 SS G_CDS: -0.94 Total: 19.72 kcal Atomic # 8 Polarization: 13.24 SS G_CDS: -3.67 Total: 9.57 kcal Atomic # 9 Polarization: -276.98 SS G_CDS: 3.50 Total: -273.48 kcal Atomic # 16 Polarization: -20.48 SS G_CDS: -0.32 Total: -20.81 kcal Total: -286.23 -0.02 -286.26 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300007635377.mol2 30 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 489.246 kcal (2) G-P(sol) polarization free energy of solvation -286.233 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 203.012 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.022 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -286.256 kcal (6) G-S(sol) free energy of system = (1) + (5) 202.990 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.31 seconds