Wall clock time and date at job start Mon Jan 13 2020 20:45:20 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 1.21930 * 119.99927 * 2 1 4 4 C 1.50697 * 120.00273 * 179.71910 * 2 1 3 5 5 C 1.52996 * 109.46898 * 351.16947 * 4 2 1 6 6 N 1.46500 * 115.55457 * 322.96867 * 5 4 2 7 7 S 1.65602 * 119.99521 * 291.72554 * 6 5 4 8 8 O 1.42099 * 106.39949 * 181.31590 * 7 6 5 9 9 O 1.42100 * 106.40112 * 314.22778 * 7 6 5 10 10 C 1.76195 * 107.21960 * 67.77076 * 7 6 5 11 11 C 1.38209 * 120.00122 * 263.95760 * 10 7 6 12 12 C 1.38259 * 120.00194 * 179.97438 * 11 10 7 13 13 C 1.38215 * 119.99525 * 359.97438 * 12 11 10 14 14 C 1.38255 * 120.00664 * 359.96903 * 13 12 11 15 Xx 1.80994 * 120.00290 * 179.97438 * 14 13 12 16 15 F 6.14337 * 73.69753 * 33.68082 * 2 1 3 17 16 F 1.60993 * 90.00240 * 315.00415 * 15 14 13 18 17 F 1.61007 * 89.99738 * 135.00502 * 15 14 13 19 18 F 1.60998 * 89.99821 * 45.00695 * 15 14 13 20 19 F 1.61001 * 90.00157 * 225.00199 * 15 14 13 21 20 C 1.38217 * 119.99263 * 359.82394 * 14 13 12 22 21 C 1.53014 * 117.49593 * 108.67339 * 5 4 2 23 22 C 1.53001 * 59.99770 * 107.48991 * 22 5 4 24 23 H 1.09000 * 109.47070 * 111.16885 * 4 2 1 25 24 H 1.09006 * 109.47091 * 231.17180 * 4 2 1 26 25 H 0.96994 * 120.00100 * 111.72097 * 6 5 4 27 26 H 1.08003 * 119.99887 * 359.97251 * 11 10 7 28 27 H 1.07994 * 120.00108 * 179.97438 * 12 11 10 29 28 H 1.08002 * 119.99675 * 179.97438 * 13 12 11 30 29 H 1.08007 * 119.99663 * 179.97438 * 21 14 13 31 30 H 1.09001 * 117.49795 * 214.98112 * 22 5 4 32 31 H 1.09003 * 117.49558 * 359.97438 * 22 5 4 33 32 H 1.09001 * 117.49530 * 252.50830 * 23 22 5 34 33 H 1.08994 * 117.49772 * 107.49172 * 23 22 5 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 1.8289 1.0560 0.0000 4 6 1.9728 -1.3050 0.0064 5 6 0.9934 -2.4583 0.2335 6 7 -0.1037 -2.1817 1.1642 7 16 0.2115 -1.9703 2.7761 8 8 -1.0440 -1.7532 3.4053 9 8 1.0986 -3.0148 3.1518 10 6 1.1159 -0.4669 2.9380 11 6 2.4961 -0.4946 3.0055 12 6 3.2058 0.6852 3.1320 13 6 2.5351 1.8923 3.1903 14 6 1.1545 1.9201 3.1216 15 9 -0.5053 4.9066 3.2699 16 9 1.2117 3.9608 4.4255 17 9 -0.6594 3.0407 1.9717 18 9 1.3281 4.1359 2.1583 19 9 -0.7757 2.8656 4.2389 20 6 0.4453 0.7410 2.9908 21 6 0.6990 -3.3791 -0.9526 22 6 1.5584 -3.8800 0.2100 23 1 2.4758 -1.4388 -0.9513 24 1 2.7125 -1.2935 0.8070 25 1 -1.0146 -2.1223 0.8362 26 1 3.0202 -1.4378 2.9596 27 1 4.2842 0.6635 3.1852 28 1 3.0895 2.8138 3.2896 29 1 -0.6332 0.7626 2.9375 30 1 -0.3111 -3.7791 -1.0407 31 1 1.2029 -3.1629 -1.8947 32 1 2.6279 -3.9936 0.0327 33 1 1.1136 -4.6095 0.8867 RHF calculation, no. of doubly occupied orbitals= 63 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 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 REAL300008363339.mol2 34 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 20:45:20 Heat of formation + Delta-G solvation = 242.125563 kcal Electronic energy + Delta-G solvation = -33649.573712 eV Core-core repulsion = 28007.175741 eV Total energy + Delta-G solvation = -5642.397971 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 18.02 seconds Orbital eigenvalues (eV) -42.64343 -42.37321 -42.30709 -42.06101 -41.81898 -39.85199 -38.51822 -37.14939 -36.44035 -35.83268 -32.43811 -31.96743 -31.67600 -31.36911 -28.22925 -23.82379 -22.90205 -22.29820 -20.72293 -19.24377 -18.12285 -17.90367 -17.30002 -16.41145 -16.28735 -15.67079 -14.84140 -14.65528 -14.50316 -14.27879 -13.90271 -13.66254 -13.38951 -13.21609 -13.18350 -12.92609 -12.77809 -12.60709 -12.49148 -12.40270 -12.32346 -12.23921 -12.09177 -12.04448 -12.01282 -11.91550 -11.85112 -11.68045 -11.63191 -11.49244 -11.22856 -11.14545 -10.79762 -10.56638 -10.16492 -9.93463 -9.66808 -9.48289 -9.41702 -9.11545 -7.73605 -7.63763 -7.18947 -3.40594 -2.92793 -1.91102 0.14704 0.52600 0.60210 2.75097 3.04309 3.72363 3.95268 3.99148 4.03285 4.44492 4.49348 4.59750 4.83125 4.94395 5.04704 5.16736 5.22144 5.36714 5.41260 5.55833 5.60485 5.66922 5.84563 5.93638 6.07758 6.21746 6.32552 6.47788 6.61894 6.68878 7.40918 10.38805 10.76198 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.016281 B = 0.005521 C = 0.005188 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1719.335911 B = 5070.591460 C = 5395.918543 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.489 3.511 3 O -0.689 6.689 4 C -0.184 4.184 5 C 0.130 3.870 6 N -1.038 6.038 7 S 2.705 3.295 8 O -0.953 6.953 9 O -0.946 6.946 10 C -0.622 4.622 11 C -0.006 4.006 12 C -0.080 4.080 13 C -0.045 4.045 14 C 0.364 3.636 15 F -0.166 7.166 16 F -0.212 7.212 17 F -0.096 7.096 18 F -0.141 7.141 19 F -0.186 7.186 20 C 0.021 3.979 21 C -0.159 4.159 22 C -0.182 4.182 23 H 0.077 0.923 24 H 0.063 0.937 25 H 0.426 0.574 26 H 0.175 0.825 27 H 0.179 0.821 28 H 0.180 0.820 29 H 0.182 0.818 30 H 0.097 0.903 31 H 0.099 0.901 32 H 0.101 0.899 33 H 0.101 0.899 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.992 -10.184 4.279 13.073 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 -0.597 6.597 2 C 0.324 3.676 3 O -0.605 6.605 4 C -0.225 4.225 5 C 0.039 3.961 6 N -0.798 5.798 7 S 2.789 3.211 8 O -0.943 6.943 9 O -0.936 6.936 10 C -0.703 4.703 11 C -0.025 4.025 12 C -0.098 4.098 13 C -0.063 4.063 14 C 0.357 3.643 15 F -0.166 7.166 16 F -0.210 7.210 17 F -0.095 7.095 18 F -0.139 7.139 19 F -0.184 7.184 20 C 0.002 3.998 21 C -0.198 4.198 22 C -0.221 4.221 23 H 0.096 0.904 24 H 0.081 0.919 25 H 0.263 0.737 26 H 0.192 0.808 27 H 0.196 0.804 28 H 0.197 0.803 29 H 0.199 0.801 30 H 0.115 0.885 31 H 0.117 0.883 32 H 0.119 0.881 33 H 0.119 0.881 Dipole moment (debyes) X Y Z Total from point charges 6.732 -10.346 5.043 13.334 hybrid contribution -0.524 1.864 -0.746 2.075 sum 6.208 -8.482 4.297 11.355 Atomic orbital electron populations 1.90628 1.17318 1.90099 1.61608 1.18066 0.86631 0.85660 0.77278 1.90704 1.73962 1.33603 1.62281 1.22982 0.98230 0.99472 1.01815 1.20142 0.90356 0.90189 0.95383 1.54327 1.15652 1.85628 1.24151 1.01882 0.73301 0.73069 0.72865 1.93615 1.40612 1.85952 1.74141 1.93594 1.67267 1.50712 1.81993 1.31740 1.07188 1.15528 1.15893 1.21425 0.91801 1.01029 0.88246 1.21364 1.01027 0.86902 1.00548 1.21867 0.88608 1.01554 0.94245 1.26565 0.80388 0.47189 1.10198 1.99998 1.56293 1.60938 1.99368 1.99916 1.41118 1.90242 1.89738 1.99926 1.57766 1.63107 1.88670 1.99920 1.33227 1.83489 1.97253 1.99917 1.63431 1.59026 1.96054 1.20982 1.04659 0.84347 0.89785 1.23177 1.01201 1.02219 0.93237 1.23542 1.00066 0.96894 1.01606 0.90410 0.91877 0.73681 0.80759 0.80410 0.80286 0.80058 0.88468 0.88267 0.88110 0.88085 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 453. 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 -0.68 -18.79 14.98 -20.23 -0.30 -19.09 16 2 C 0.49 12.49 5.23 36.00 0.19 12.68 16 3 O -0.69 -19.96 18.00 -20.23 -0.36 -20.32 16 4 C -0.18 -3.52 5.23 -27.89 -0.15 -3.66 16 5 C 0.13 2.13 1.95 -131.81 -0.26 1.88 16 6 N -1.04 -17.53 3.92 0.54 0.00 -17.52 16 7 S 2.71 44.26 5.73 -107.50 -0.62 43.65 16 8 O -0.95 -17.52 17.46 -57.17 -1.00 -18.52 16 9 O -0.95 -14.75 16.40 -57.17 -0.94 -15.69 16 10 C -0.62 -10.41 3.58 -39.58 -0.14 -10.56 16 11 C -0.01 -0.08 7.15 -39.58 -0.28 -0.37 16 12 C -0.08 -0.94 10.05 -39.58 -0.40 -1.34 16 13 C -0.04 -0.69 8.62 -39.58 -0.34 -1.03 16 14 C 0.36 7.20 4.82 -39.58 -0.19 7.01 16 15 F -0.17 -4.33 16.66 2.25 0.04 -4.29 16 16 F -0.21 -4.71 15.31 2.25 0.03 -4.67 16 17 F -0.10 -2.55 15.31 2.25 0.03 -2.52 16 18 F -0.14 -3.47 15.32 2.25 0.03 -3.43 16 19 F -0.19 -4.37 15.31 2.25 0.03 -4.34 16 20 C 0.02 0.41 7.04 -39.58 -0.28 0.13 16 21 C -0.16 -2.19 10.10 -26.72 -0.27 -2.46 16 22 C -0.18 -2.35 9.69 -26.73 -0.26 -2.61 16 23 H 0.08 1.42 7.92 -51.93 -0.41 1.01 16 24 H 0.06 1.04 5.71 -51.93 -0.30 0.75 16 25 H 0.43 6.98 8.77 -34.47 -0.30 6.68 16 26 H 0.18 1.69 7.31 -52.48 -0.38 1.31 16 27 H 0.18 1.16 8.06 -52.49 -0.42 0.73 16 28 H 0.18 2.36 7.40 -52.49 -0.39 1.98 16 29 H 0.18 3.65 7.11 -52.48 -0.37 3.28 16 30 H 0.10 1.21 8.14 -51.93 -0.42 0.79 16 31 H 0.10 1.29 8.06 -51.93 -0.42 0.87 16 32 H 0.10 1.12 8.14 -51.93 -0.42 0.70 16 33 H 0.10 1.24 8.14 -51.93 -0.42 0.82 16 LS Contribution 312.59 15.07 4.71 4.71 Total: -1.00 -38.49 312.59 -4.97 -43.46 By element: Atomic # 1 Polarization: 23.17 SS G_CDS: -4.27 Total: 18.91 kcal Atomic # 6 Polarization: 2.05 SS G_CDS: -2.38 Total: -0.33 kcal Atomic # 7 Polarization: -17.53 SS G_CDS: 0.00 Total: -17.52 kcal Atomic # 8 Polarization: -71.02 SS G_CDS: -2.60 Total: -73.62 kcal Atomic # 9 Polarization: -19.43 SS G_CDS: 0.18 Total: -19.26 kcal Atomic # 16 Polarization: 44.26 SS G_CDS: -0.62 Total: 43.65 kcal Total LS contribution 4.71 Total: 4.71 kcal Total: -38.49 -4.97 -43.46 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. REAL300008363339.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 285.587 kcal (2) G-P(sol) polarization free energy of solvation -38.490 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 247.097 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.971 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.462 kcal (6) G-S(sol) free energy of system = (1) + (5) 242.126 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.02 seconds