Wall clock time and date at job start Thu Jan 16 2020 20:04:57 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 C 1.53005 * 115.54543 * 2 1 4 4 N 1.46494 * 109.47242 * 34.41767 * 3 2 1 5 5 S 1.65600 * 120.00045 * 214.99844 * 4 3 2 6 6 O 1.42102 * 106.40190 * 178.54136 * 5 4 3 7 7 O 1.42101 * 106.39960 * 311.46191 * 5 4 3 8 8 C 1.76202 * 107.21698 * 64.99812 * 5 4 3 9 9 C 1.38229 * 120.00289 * 270.27168 * 8 5 4 10 10 C 1.38230 * 120.00239 * 180.02562 * 9 8 5 11 11 C 1.38241 * 119.99936 * 359.97438 * 10 9 8 12 Xx 1.80997 * 120.00065 * 179.97438 * 11 10 9 13 12 F 8.78771 * 63.32231 * 301.12439 * 2 1 3 14 13 F 1.60997 * 90.00012 * 134.99963 * 12 11 10 15 14 F 1.61005 * 90.00110 * 315.00380 * 12 11 10 16 15 F 1.60998 * 90.00336 * 225.00429 * 12 11 10 17 16 F 1.61004 * 89.99947 * 45.00420 * 12 11 10 18 17 C 1.38231 * 119.99701 * 359.95975 * 11 10 9 19 18 C 1.38229 * 120.00189 * 359.85550 * 18 11 10 20 19 C 1.50696 * 109.46660 * 154.41918 * 3 2 1 21 20 O 1.21926 * 120.00538 * 69.99741 * 20 3 2 22 21 O 1.21927 * 119.99725 * 249.99662 * 20 3 2 23 22 C 1.52994 * 117.50121 * 145.70906 * 2 1 3 24 23 C 1.52999 * 60.00325 * 107.48712 * 23 2 1 25 24 H 1.09001 * 109.47002 * 205.66751 * 1 2 3 26 25 H 1.08993 * 109.46955 * 325.67188 * 1 2 3 27 26 H 1.09000 * 109.47050 * 85.67017 * 1 2 3 28 27 H 1.08996 * 109.46831 * 274.41400 * 3 2 1 29 28 H 0.97003 * 119.99994 * 35.00157 * 4 3 2 30 29 H 1.07998 * 119.99962 * 359.97438 * 9 8 5 31 30 H 1.07998 * 119.99979 * 179.97438 * 10 9 8 32 31 H 1.08004 * 119.99757 * 180.02562 * 18 11 10 33 32 H 1.08003 * 120.00171 * 180.02562 * 19 18 11 34 33 H 1.09000 * 117.50003 * 214.98206 * 23 2 1 35 34 H 1.09002 * 117.49910 * 359.97438 * 23 2 1 36 35 H 1.08991 * 117.50103 * 252.51377 * 24 23 2 37 36 H 1.08997 * 117.49470 * 107.48180 * 24 23 2 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 2.1899 1.3805 0.0000 4 7 1.3725 2.3124 0.7807 5 16 1.2601 3.8997 0.3220 6 8 0.3807 4.5235 1.2476 7 8 2.5894 4.3456 0.0911 8 6 0.4452 3.9348 -1.2399 9 6 1.1829 3.8577 -2.4063 10 6 0.5436 3.8858 -3.6316 11 6 -0.8336 3.9904 -3.6904 12 9 -2.4154 4.0588 -6.7219 13 9 -2.7632 2.9788 -4.7492 14 9 -0.5779 5.0769 -5.8404 15 9 -2.5892 5.2487 -4.7871 16 9 -0.7520 2.8069 -5.8025 17 6 -1.5714 4.0661 -2.5239 18 6 -0.9324 4.0341 -1.2986 19 6 3.5627 1.2810 0.6135 20 8 4.4558 0.7019 0.0188 21 8 3.7804 1.7795 1.7047 22 6 2.2365 -1.1212 0.7646 23 6 2.2365 -1.1208 -0.7654 24 1 -0.3633 -0.9263 0.4451 25 1 -0.3633 0.8486 0.5795 26 1 -0.3633 0.0776 -1.0247 27 1 2.2752 1.7423 -1.0246 28 1 0.8971 1.9998 1.5663 29 1 2.2588 3.7764 -2.3604 30 1 1.1201 3.8260 -4.5429 31 1 -2.6474 4.1474 -2.5699 32 1 -1.5089 4.0928 -0.3872 33 1 3.1716 -0.8755 1.2680 34 1 1.6113 -1.8586 1.2680 35 1 1.6113 -1.8580 -1.2689 36 1 3.1715 -0.8746 -1.2686 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017246237.mol2 37 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 20:04:57 Heat of formation + Delta-G solvation = 204.477019 kcal Electronic energy + Delta-G solvation = -34271.563005 eV Core-core repulsion = 28471.994851 eV Total energy + Delta-G solvation = -5799.568153 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 9.66 seconds Orbital eigenvalues (eV) -44.67679 -44.46216 -43.88844 -43.78974 -43.63468 -41.22333 -40.64087 -38.49830 -37.92835 -37.11003 -35.48462 -34.41286 -33.17086 -32.90496 -29.21029 -27.85787 -24.76160 -24.55353 -23.30998 -21.25917 -20.88754 -19.87834 -19.46965 -18.52957 -17.68108 -17.26902 -16.72004 -16.56442 -16.34459 -16.23152 -15.84271 -15.50630 -15.42920 -15.31975 -14.94876 -14.91974 -14.79106 -14.64797 -14.37248 -14.32267 -14.17051 -14.09724 -13.86695 -13.72590 -13.61543 -13.48249 -13.40522 -13.37932 -13.30445 -13.23766 -13.05848 -13.00311 -12.58441 -12.53419 -12.20787 -12.17367 -12.16337 -11.49896 -11.34771 -11.17344 -11.01785 -11.00426 -10.62441 -10.14793 -10.03500 -9.13116 -5.31564 -4.91537 -3.36761 -1.42072 -0.89928 -0.70382 1.31973 1.88499 2.46257 2.52305 2.71707 2.80422 2.85200 3.12374 3.30886 3.52600 3.75356 3.84525 3.89449 3.95610 4.04313 4.11609 4.17402 4.22583 4.25242 4.41297 4.55282 4.66097 4.82741 4.85675 5.00473 5.10362 5.17920 5.20202 5.45777 5.51810 6.05929 8.22654 8.50953 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013573 B = 0.003787 C = 0.003440 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2062.445037 B = 7391.271919 C = 8137.519822 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.108 4.108 2 C -0.123 4.123 3 C 0.133 3.867 4 N -1.074 6.074 5 S 2.707 3.293 6 O -0.954 6.954 7 O -0.976 6.976 8 C -0.668 4.668 9 C 0.040 3.960 10 C -0.125 4.125 11 C 0.408 3.592 12 F -0.058 7.058 13 F -0.110 7.110 14 F -0.210 7.210 15 F -0.248 7.248 16 F -0.222 7.222 17 C -0.116 4.116 18 C 0.064 3.936 19 C 0.472 3.528 20 O -0.733 6.733 21 O -0.723 6.723 22 C -0.187 4.187 23 C -0.156 4.156 24 H 0.073 0.927 25 H 0.079 0.921 26 H 0.079 0.921 27 H 0.099 0.901 28 H 0.428 0.572 29 H 0.196 0.804 30 H 0.199 0.801 31 H 0.215 0.785 32 H 0.233 0.767 33 H 0.049 0.951 34 H 0.118 0.882 35 H 0.127 0.873 36 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.720 2.098 -4.676 17.488 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 -0.165 4.165 2 C -0.124 4.124 3 C 0.023 3.977 4 N -0.836 5.836 5 S 2.795 3.205 6 O -0.945 6.945 7 O -0.966 6.966 8 C -0.753 4.753 9 C 0.021 3.979 10 C -0.143 4.143 11 C 0.403 3.597 12 F -0.058 7.058 13 F -0.109 7.109 14 F -0.209 7.209 15 F -0.247 7.247 16 F -0.220 7.220 17 C -0.134 4.134 18 C 0.046 3.954 19 C 0.309 3.691 20 O -0.651 6.651 21 O -0.640 6.640 22 C -0.224 4.224 23 C -0.194 4.194 24 H 0.092 0.908 25 H 0.098 0.902 26 H 0.098 0.902 27 H 0.117 0.883 28 H 0.266 0.734 29 H 0.213 0.787 30 H 0.215 0.785 31 H 0.232 0.768 32 H 0.250 0.750 33 H 0.067 0.933 34 H 0.136 0.864 35 H 0.145 0.855 36 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges -15.925 2.871 -4.176 16.712 hybrid contribution -0.376 -0.323 -1.649 1.721 sum -16.301 2.548 -5.824 17.496 Atomic orbital electron populations 1.21407 0.87910 1.03692 1.03515 1.21534 0.96657 0.88011 1.06243 1.21233 0.91872 0.90050 0.94557 1.54850 1.61334 1.27749 1.39676 1.01559 0.73303 0.72277 0.73391 1.93584 1.67012 1.73683 1.60185 1.93636 1.37028 1.80054 1.85880 1.31711 1.06999 1.14385 1.22175 1.21436 1.02091 0.89245 0.85097 1.22021 0.89260 1.01544 1.01477 1.27687 0.82872 1.04663 0.44506 1.99964 1.52667 1.86921 1.66204 1.99949 1.66431 1.54142 1.90371 1.99914 1.55229 1.85302 1.80446 1.99928 1.96072 1.32759 1.95912 1.99932 1.35655 1.99028 1.87384 1.22334 1.06661 1.01059 0.83366 1.21701 0.90611 0.87599 0.95502 1.19263 0.87882 0.77704 0.84218 1.90622 1.49846 1.54965 1.69686 1.90601 1.86561 1.58286 1.28584 1.23110 1.01618 1.02026 0.95664 1.23047 1.02033 1.00419 0.93886 0.90789 0.90211 0.90207 0.88321 0.73441 0.78669 0.78466 0.76848 0.75043 0.93268 0.86386 0.85519 0.90720 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 198. 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 -0.11 -2.03 9.70 71.98 0.70 -1.33 16 2 C -0.12 -3.83 2.51 -52.18 -0.13 -3.96 16 3 C 0.13 5.09 2.91 44.25 0.13 5.22 16 4 N -1.07 -32.99 3.98 -172.53 -0.69 -33.67 16 5 S 2.71 73.74 5.65 -56.49 -0.32 73.42 16 6 O -0.95 -25.66 17.28 -128.00 -2.21 -27.88 16 7 O -0.98 -37.48 17.05 -128.00 -2.18 -39.66 16 8 C -0.67 -10.88 5.82 22.27 0.13 -10.75 16 9 C 0.04 0.64 8.88 22.27 0.20 0.84 16 10 C -0.13 -1.97 8.62 22.27 0.19 -1.78 16 11 C 0.41 7.25 4.82 22.27 0.11 7.36 16 12 F -0.06 -1.96 16.66 44.97 0.75 -1.21 16 13 F -0.11 -2.84 15.31 44.97 0.69 -2.15 16 14 F -0.21 -6.57 15.32 44.97 0.69 -5.88 16 15 F -0.25 -7.21 15.32 44.97 0.69 -6.52 16 16 F -0.22 -6.68 15.31 44.97 0.69 -5.99 16 17 C -0.12 -1.22 8.62 22.27 0.19 -1.03 16 18 C 0.06 0.57 9.52 22.27 0.21 0.78 16 19 C 0.47 27.23 5.49 71.23 0.39 27.63 16 20 O -0.73 -47.59 15.93 19.04 0.30 -47.29 16 21 O -0.72 -47.44 17.36 19.03 0.33 -47.11 16 22 C -0.19 -6.78 9.26 30.59 0.28 -6.50 16 23 C -0.16 -5.07 9.56 30.60 0.29 -4.78 16 24 H 0.07 1.20 7.90 -2.39 -0.02 1.18 16 25 H 0.08 1.20 6.25 -2.39 -0.01 1.18 16 26 H 0.08 1.16 8.14 -2.39 -0.02 1.14 16 27 H 0.10 3.30 7.21 -2.39 -0.02 3.28 16 28 H 0.43 11.43 7.89 -96.74 -0.76 10.67 16 29 H 0.20 3.16 7.62 -2.91 -0.02 3.14 16 30 H 0.20 2.85 7.40 -2.91 -0.02 2.83 16 31 H 0.21 1.27 7.40 -2.91 -0.02 1.25 16 32 H 0.23 0.37 7.62 -2.91 -0.02 0.35 16 33 H 0.05 2.39 6.19 -2.39 -0.01 2.38 16 34 H 0.12 3.34 8.05 -2.39 -0.02 3.32 16 35 H 0.13 3.01 8.14 -2.39 -0.02 2.99 16 36 H 0.07 2.99 7.09 -2.39 -0.02 2.97 16 Total: -1.00 -96.02 337.79 0.44 -95.58 By element: Atomic # 1 Polarization: 37.66 SS G_CDS: -0.99 Total: 36.66 kcal Atomic # 6 Polarization: 9.00 SS G_CDS: 2.69 Total: 11.70 kcal Atomic # 7 Polarization: -32.99 SS G_CDS: -0.69 Total: -33.67 kcal Atomic # 8 Polarization: -158.17 SS G_CDS: -3.76 Total: -161.93 kcal Atomic # 9 Polarization: -25.25 SS G_CDS: 3.50 Total: -21.75 kcal Atomic # 16 Polarization: 73.74 SS G_CDS: -0.32 Total: 73.42 kcal Total: -96.02 0.44 -95.58 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. REAL300017246237.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 300.054 kcal (2) G-P(sol) polarization free energy of solvation -96.016 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 204.038 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.439 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.577 kcal (6) G-S(sol) free energy of system = (1) + (5) 204.477 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.66 seconds