Wall clock time and date at job start Mon Jan 13 2020 22:01:43 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 1.31004 * 1 3 3 C 1.50700 * 119.99903 * 2 1 4 4 C 1.52993 * 109.47224 * 124.99792 * 3 2 1 5 5 N 1.46501 * 109.47210 * 65.00081 * 4 3 2 6 6 S 1.65596 * 120.00255 * 215.00015 * 5 4 3 7 7 O 1.42097 * 106.40164 * 178.53771 * 6 5 4 8 8 O 1.42103 * 106.40051 * 311.45902 * 6 5 4 9 9 C 1.76201 * 107.21960 * 64.99880 * 6 5 4 10 10 C 1.38238 * 119.99810 * 270.27877 * 9 6 5 11 11 C 1.38236 * 119.99739 * 179.97438 * 10 9 6 12 12 C 1.38229 * 120.00158 * 359.97438 * 11 10 9 13 Xx 1.81005 * 119.99915 * 179.97438 * 12 11 10 14 13 F 7.66517 * 69.90037 * 130.59724 * 2 1 3 15 14 F 1.61001 * 89.99728 * 135.00107 * 13 12 11 16 15 F 1.60991 * 90.00041 * 314.99648 * 13 12 11 17 16 F 1.61004 * 89.99610 * 224.99609 * 13 12 11 18 17 F 1.60999 * 89.99977 * 44.99839 * 13 12 11 19 18 C 1.38234 * 120.00163 * 359.95528 * 12 11 10 20 19 C 1.38232 * 120.00041 * 89.99920 * 9 6 5 21 20 C 1.50699 * 109.46913 * 184.99973 * 4 3 2 22 21 O 1.21923 * 120.00291 * 90.00389 * 21 4 3 23 22 O 1.21924 * 120.00140 * 269.99757 * 21 4 3 24 23 H 1.08005 * 119.99846 * 180.02562 * 1 2 3 25 24 H 1.07995 * 120.00080 * 359.72973 * 1 2 3 26 25 H 1.07999 * 120.00108 * 180.02562 * 2 1 3 27 26 H 1.08999 * 109.47249 * 245.00440 * 3 2 1 28 27 H 1.09006 * 109.47239 * 4.99581 * 3 2 1 29 28 H 1.09001 * 109.47163 * 304.99894 * 4 3 2 30 29 H 0.96999 * 119.99613 * 34.99542 * 5 4 3 31 30 H 1.08003 * 120.00168 * 359.96979 * 10 9 6 32 31 H 1.08002 * 119.99711 * 179.97438 * 11 10 9 33 32 H 1.08006 * 120.00438 * 180.02562 * 19 12 11 34 33 H 1.07997 * 120.00034 * 0.20577 * 20 9 6 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 1.3100 0.0000 0.0000 3 6 2.0635 1.3051 0.0000 4 6 3.0350 1.3332 1.1816 5 7 4.0547 0.2970 1.0002 6 16 4.6585 -0.5096 2.3143 7 8 5.5881 -1.4587 1.8102 8 8 5.0027 0.4831 3.2711 9 6 3.3319 -1.4352 3.0130 10 6 2.5276 -0.8662 3.9827 11 6 1.4865 -1.5922 4.5304 12 6 1.2495 -2.8869 4.1082 13 9 -1.3241 -4.6842 5.4657 14 9 -0.5430 -4.3320 3.3552 15 9 0.3165 -3.3435 6.2966 16 9 0.8554 -5.1154 4.9722 17 9 -1.0818 -2.5600 4.6796 18 6 2.0529 -3.4554 3.1375 19 6 3.0919 -2.7283 2.5874 20 6 3.6989 2.6841 1.2540 21 8 3.1932 3.5775 1.9118 22 8 4.7419 2.8837 0.6549 23 1 -0.5400 -0.9354 0.0004 24 1 -0.5400 0.9352 0.0044 25 1 1.8501 -0.9353 -0.0004 26 1 2.6213 1.4027 -0.9314 27 1 1.3586 2.1317 0.0895 28 1 2.4882 1.1470 2.1060 29 1 4.3760 0.0834 0.1102 30 1 2.7126 0.1455 4.3123 31 1 0.8583 -1.1478 5.2883 32 1 1.8674 -4.4669 2.8072 33 1 3.7196 -3.1724 1.8290 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=WATER REAL300007708517.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 22:01:43 Heat of formation + Delta-G solvation = 215.989179 kcal Electronic energy + Delta-G solvation = -31897.980931 eV Core-core repulsion = 26254.449601 eV Total energy + Delta-G solvation = -5643.531330 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 18.50 seconds Orbital eigenvalues (eV) -43.69479 -41.24411 -40.77622 -40.22512 -40.15964 -40.03388 -39.98822 -39.53251 -39.11122 -38.63703 -37.79467 -35.53815 -32.65522 -32.41654 -31.36437 -26.76920 -24.25670 -24.18295 -23.05267 -22.16108 -21.35806 -20.02179 -19.86749 -19.33696 -18.79286 -18.73030 -17.83849 -17.06986 -16.64984 -16.36814 -16.20432 -15.79932 -15.04303 -14.97361 -14.66940 -14.62540 -14.18094 -13.92634 -13.85565 -13.78565 -13.45679 -13.38277 -13.17372 -12.94179 -12.73764 -12.31282 -11.90953 -11.74003 -11.49044 -11.10688 -10.88457 -10.72733 -10.65085 -10.62059 -10.41867 -10.14193 -10.04125 -9.97180 -9.63421 -9.36263 -9.33880 -9.27852 -8.27579 -5.62741 -2.77984 -2.01752 -1.06390 -0.76246 -0.27912 -0.22890 0.33023 0.55158 0.99760 1.67364 1.84425 2.11621 2.17855 2.45916 2.61480 3.24142 3.34462 3.35611 3.53654 3.74485 3.94622 4.04461 4.25467 4.28988 4.31013 4.45828 4.55092 4.58223 4.59803 4.60335 4.95934 5.24310 5.29017 5.44918 5.59035 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.014878 B = 0.004169 C = 0.003825 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1881.536427 B = 6714.350461 C = 7318.318280 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 -0.182 4.182 3 C -0.083 4.083 4 C 0.241 3.759 5 N -0.887 5.887 6 S 2.703 3.297 7 O -0.884 6.884 8 O -0.896 6.896 9 C -0.717 4.717 10 C 0.039 3.961 11 C -0.175 4.175 12 C 0.495 3.505 13 F -0.340 7.340 14 F -0.569 7.569 15 F -0.593 7.593 16 F -0.601 7.601 17 F -0.559 7.559 18 C -0.181 4.181 19 C 0.055 3.945 20 C 0.540 3.460 21 O -0.257 6.257 22 O -0.257 6.257 23 H 0.092 0.908 24 H 0.143 0.857 25 H 0.147 0.853 26 H 0.183 0.817 27 H 0.174 0.826 28 H 0.261 0.739 29 H 0.486 0.514 30 H 0.238 0.762 31 H 0.137 0.863 32 H 0.130 0.870 33 H 0.228 0.772 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 29.277 40.272 -35.357 61.066 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 -0.146 4.146 2 C -0.202 4.202 3 C -0.121 4.121 4 C 0.103 3.897 5 N -0.653 5.653 6 S 2.789 3.211 7 O -0.874 6.874 8 O -0.886 6.886 9 C -0.800 4.800 10 C 0.021 3.979 11 C -0.194 4.194 12 C 0.484 3.516 13 F -0.340 7.340 14 F -0.567 7.567 15 F -0.590 7.590 16 F -0.598 7.598 17 F -0.557 7.557 18 C -0.200 4.200 19 C 0.037 3.963 20 C 0.341 3.659 21 O -0.143 6.143 22 O -0.145 6.145 23 H 0.110 0.890 24 H 0.161 0.839 25 H 0.164 0.836 26 H 0.201 0.799 27 H 0.191 0.809 28 H 0.277 0.723 29 H 0.335 0.665 30 H 0.254 0.746 31 H 0.155 0.845 32 H 0.148 0.852 33 H 0.245 0.755 Dipole moment (debyes) X Y Z Total from point charges 30.504 40.981 -34.838 61.835 hybrid contribution -2.651 -2.421 1.369 3.842 sum 27.853 38.561 -33.469 58.162 Atomic orbital electron populations 1.24903 0.97106 1.04637 0.87913 1.23146 0.95601 0.96333 1.05105 1.22806 0.95094 1.00291 0.93896 1.28527 0.78660 0.67388 1.15151 1.58771 1.42452 1.30487 1.33541 1.02950 0.71689 0.73627 0.72790 1.93789 1.54720 1.60653 1.78248 1.93800 1.78886 1.58540 1.57369 1.30936 1.23981 1.09336 1.15765 1.21424 0.85498 1.01217 0.89751 1.21885 1.01912 0.91154 1.04420 1.25631 0.62339 0.79990 0.83594 2.00000 1.79319 1.90528 1.64196 1.99875 1.95846 1.94696 1.66259 1.99882 1.81321 1.99392 1.78382 1.99883 1.75262 1.88539 1.96117 1.99873 1.90174 1.78615 1.87026 1.21904 0.96077 1.04491 0.97547 1.21307 0.89106 0.90335 0.95567 1.22628 0.83193 0.80994 0.79060 1.91518 1.62533 1.07633 1.52640 1.91459 1.23199 1.41833 1.58012 0.89005 0.83938 0.83574 0.79921 0.80868 0.72345 0.66481 0.74623 0.84549 0.85224 0.75547 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 467. 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 0.34 14.32 67.78 0.97 1.31 16 2 C -0.18 2.34 9.25 25.64 0.24 2.57 16 3 C -0.08 2.10 5.24 29.85 0.16 2.26 16 4 C 0.24 -5.28 2.62 44.24 0.12 -5.17 16 5 N -0.89 18.03 4.83 -172.53 -0.83 17.20 16 6 S 2.70 -14.33 5.65 -56.49 -0.32 -14.65 16 7 O -0.88 -0.04 17.28 -128.00 -2.21 -2.25 16 8 O -0.90 1.59 17.05 -128.00 -2.18 -0.59 16 9 C -0.72 -7.53 5.82 22.27 0.13 -7.40 16 10 C 0.04 0.72 8.88 22.27 0.20 0.91 16 11 C -0.17 -8.27 8.62 22.27 0.19 -8.07 16 12 C 0.49 33.04 4.82 22.27 0.11 33.15 16 13 F -0.34 -40.17 16.66 44.97 0.75 -39.42 16 14 F -0.57 -58.65 15.31 44.97 0.69 -57.96 16 15 F -0.59 -63.29 15.31 44.97 0.69 -62.61 16 16 F -0.60 -64.79 15.31 44.97 0.69 -64.11 16 17 F -0.56 -56.90 15.31 44.97 0.69 -56.21 16 18 C -0.18 -8.93 8.62 22.27 0.19 -8.74 16 19 C 0.06 1.15 9.52 22.27 0.21 1.36 16 20 C 0.54 -9.41 7.23 71.24 0.52 -8.89 16 21 O -0.26 2.94 18.00 19.04 0.34 3.28 16 22 O -0.26 3.69 17.59 19.04 0.33 4.03 16 23 H 0.09 0.71 8.06 -2.91 -0.02 0.69 16 24 H 0.14 -1.23 7.84 -2.91 -0.02 -1.25 16 25 H 0.15 -1.97 8.03 -2.91 -0.02 -1.99 16 26 H 0.18 -6.10 8.14 -2.39 -0.02 -6.12 16 27 H 0.17 -5.08 7.79 -2.38 -0.02 -5.10 16 28 H 0.26 -6.60 7.21 -2.39 -0.02 -6.62 16 29 H 0.49 -14.52 8.84 -96.75 -0.85 -15.38 16 30 H 0.24 0.41 7.62 -2.91 -0.02 0.39 16 31 H 0.14 7.62 7.40 -2.91 -0.02 7.60 16 32 H 0.13 7.65 7.40 -2.91 -0.02 7.63 16 33 H 0.23 1.62 7.62 -2.91 -0.02 1.59 16 Total: -1.00 -289.17 329.21 0.59 -288.57 By element: Atomic # 1 Polarization: -17.50 SS G_CDS: -1.07 Total: -18.57 kcal Atomic # 6 Polarization: 0.26 SS G_CDS: 3.03 Total: 3.28 kcal Atomic # 7 Polarization: 18.03 SS G_CDS: -0.83 Total: 17.20 kcal Atomic # 8 Polarization: 8.19 SS G_CDS: -3.72 Total: 4.47 kcal Atomic # 9 Polarization: -283.81 SS G_CDS: 3.50 Total: -280.31 kcal Atomic # 16 Polarization: -14.33 SS G_CDS: -0.32 Total: -14.65 kcal Total: -289.17 0.59 -288.57 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. REAL300007708517.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 504.563 kcal (2) G-P(sol) polarization free energy of solvation -289.167 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.397 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.592 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -288.574 kcal (6) G-S(sol) free energy of system = (1) + (5) 215.989 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.50 seconds