Wall clock time and date at job start Mon Jan 13 2020 22:13:04 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 O 1.42905 * 1 3 3 C 1.42901 * 114.00134 * 2 1 4 4 C 1.52996 * 109.47091 * 179.97438 * 3 2 1 5 5 N 1.46505 * 109.47181 * 295.00523 * 4 3 2 6 6 S 1.65596 * 119.99673 * 215.00130 * 5 4 3 7 7 O 1.42107 * 106.40138 * 178.53742 * 6 5 4 8 8 O 1.42100 * 106.40545 * 311.45582 * 6 5 4 9 9 C 1.76198 * 107.22257 * 64.99561 * 6 5 4 10 10 C 1.38233 * 120.00078 * 270.27540 * 9 6 5 11 11 C 1.38236 * 119.99766 * 179.97438 * 10 9 6 12 12 C 1.38236 * 120.00229 * 359.97382 * 11 10 9 13 Xx 1.81008 * 119.99900 * 179.97438 * 12 11 10 14 13 F 8.78762 * 134.17299 * 221.04543 * 3 1 2 15 14 F 1.61000 * 90.00048 * 135.00002 * 13 12 11 16 15 F 1.61002 * 89.99700 * 315.00242 * 13 12 11 17 16 F 1.61000 * 89.99576 * 225.00087 * 13 12 11 18 17 F 1.61000 * 89.99924 * 45.00143 * 13 12 11 19 18 C 1.38225 * 119.99877 * 359.95810 * 12 11 10 20 19 C 1.38236 * 119.99975 * 89.99549 * 9 6 5 21 20 C 1.50703 * 109.46935 * 55.00002 * 4 3 2 22 21 O 1.21917 * 119.99981 * 70.00260 * 21 4 3 23 22 O 1.21925 * 119.99857 * 249.99597 * 21 4 3 24 23 H 1.09001 * 109.47103 * 300.00246 * 1 2 3 25 24 H 1.09004 * 109.47054 * 59.99750 * 1 2 3 26 25 H 1.09000 * 109.47187 * 179.97438 * 1 2 3 27 26 H 1.08994 * 109.47036 * 300.00109 * 3 2 1 28 27 H 1.09002 * 109.46796 * 60.00253 * 3 2 1 29 28 H 1.09002 * 109.47444 * 175.00243 * 4 3 2 30 29 H 0.97001 * 119.99954 * 34.99669 * 5 4 3 31 30 H 1.07997 * 120.00144 * 359.97438 * 10 9 6 32 31 H 1.08001 * 119.99705 * 179.97438 * 11 10 9 33 32 H 1.08000 * 119.99814 * 180.02562 * 19 12 11 34 33 H 1.08006 * 119.99919 * 0.21524 * 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 8 1.4291 0.0000 0.0000 3 6 2.0103 1.3055 0.0000 4 6 3.5355 1.1846 0.0006 5 7 3.9757 0.5642 1.2527 6 16 5.4005 1.0344 1.9534 7 8 5.5248 0.2830 3.1532 8 8 6.3786 1.0200 0.9227 9 6 5.2131 2.7180 2.4379 10 6 5.5431 3.7314 1.5575 11 6 5.3955 5.0523 1.9375 12 6 4.9174 5.3598 3.1975 13 9 4.5571 8.6271 4.1388 14 9 3.2755 6.7514 4.3094 15 9 6.1741 7.4275 3.0809 16 9 5.4047 6.7562 5.1160 17 9 4.0449 7.4226 2.2743 18 6 4.5861 4.3465 4.0773 19 6 4.7305 3.0256 3.6962 20 6 3.9723 0.3323 -1.1629 21 8 3.8687 0.7557 -2.3015 22 8 4.4295 -0.7806 -0.9656 23 1 -0.3633 0.5139 0.8900 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0277 -0.0005 26 1 1.6887 1.8463 -0.8899 27 1 1.6887 1.8463 0.8900 28 1 3.9787 2.1764 -0.0889 29 1 3.4325 -0.1218 1.6713 30 1 5.9162 3.4912 0.5730 31 1 5.6537 5.8440 1.2498 32 1 4.2121 4.5867 5.0616 33 1 4.4717 2.2338 4.3837 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=WATER REAL300007716392.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 22:13:04 Heat of formation + Delta-G solvation = 155.975701 kcal Electronic energy + Delta-G solvation = -32430.750398 eV Core-core repulsion = 26594.160637 eV Total energy + Delta-G solvation = -5836.589761 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 10.80 seconds Orbital eigenvalues (eV) -43.80482 -41.62958 -40.72838 -40.12203 -40.07902 -40.05997 -40.00999 -39.97862 -39.19372 -38.87192 -37.84851 -37.72301 -32.61957 -32.37684 -31.97232 -27.87178 -26.09755 -24.22225 -24.14370 -23.04825 -22.13850 -20.41887 -20.00342 -19.46016 -18.92217 -18.90789 -18.22635 -17.37987 -17.03917 -16.90256 -16.35602 -16.22532 -15.79382 -15.74961 -14.93013 -14.81728 -14.54828 -13.95586 -13.91812 -13.85116 -13.78651 -13.76162 -13.49574 -13.23340 -12.90974 -12.69805 -12.53035 -12.12168 -12.06846 -11.41640 -11.06490 -11.02851 -10.94944 -10.67992 -10.60174 -10.48314 -10.29240 -10.04360 -9.97430 -9.79252 -9.64178 -9.25863 -8.63644 -8.53055 -5.64380 -2.79476 -2.01280 -1.02473 -0.72861 -0.31342 -0.19357 0.28520 0.47494 1.38836 1.75796 1.87255 2.14454 2.27112 2.61461 2.88452 3.29941 3.38938 3.57348 3.78537 3.81675 3.92023 4.07986 4.28703 4.32172 4.38188 4.44872 4.50739 4.58212 4.63787 4.63896 5.04086 5.27944 5.49512 5.56287 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.014227 B = 0.003674 C = 0.003429 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1967.556733 B = 7619.426236 C = 8164.440031 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.022 3.978 2 O -0.394 6.394 3 C 0.030 3.970 4 C 0.251 3.749 5 N -0.886 5.886 6 S 2.704 3.296 7 O -0.887 6.887 8 O -0.893 6.893 9 C -0.714 4.714 10 C 0.038 3.962 11 C -0.174 4.174 12 C 0.475 3.525 13 F -0.277 7.277 14 F -0.583 7.583 15 F -0.596 7.596 16 F -0.595 7.595 17 F -0.585 7.585 18 C -0.181 4.181 19 C 0.054 3.946 20 C 0.538 3.462 21 O -0.240 6.240 22 O -0.248 6.248 23 H 0.074 0.926 24 H 0.068 0.932 25 H 0.102 0.898 26 H 0.168 0.832 27 H 0.220 0.780 28 H 0.297 0.703 29 H 0.484 0.516 30 H 0.242 0.758 31 H 0.137 0.863 32 H 0.126 0.874 33 H 0.225 0.775 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.748 -53.107 -26.738 60.810 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 -0.072 4.072 2 O -0.313 6.313 3 C -0.047 4.047 4 C 0.112 3.888 5 N -0.654 5.654 6 S 2.791 3.209 7 O -0.877 6.877 8 O -0.883 6.883 9 C -0.798 4.798 10 C 0.020 3.980 11 C -0.193 4.193 12 C 0.465 3.535 13 F -0.277 7.277 14 F -0.581 7.581 15 F -0.591 7.591 16 F -0.593 7.593 17 F -0.582 7.582 18 C -0.200 4.200 19 C 0.036 3.964 20 C 0.339 3.661 21 O -0.126 6.126 22 O -0.136 6.136 23 H 0.092 0.908 24 H 0.087 0.913 25 H 0.120 0.880 26 H 0.185 0.815 27 H 0.235 0.765 28 H 0.311 0.689 29 H 0.332 0.668 30 H 0.258 0.742 31 H 0.154 0.846 32 H 0.144 0.856 33 H 0.242 0.758 Dipole moment (debyes) X Y Z Total from point charges -11.585 -54.125 -27.243 61.692 hybrid contribution -0.589 3.092 1.303 3.407 sum -12.175 -51.033 -25.940 58.527 Atomic orbital electron populations 1.23212 0.75443 1.05424 1.03144 1.87825 1.24377 1.23569 1.95487 1.24984 0.78299 0.88645 1.12747 1.28484 1.00798 0.88988 0.70500 1.58742 1.43026 1.42223 1.21436 1.02932 0.71997 0.71728 0.74269 1.93785 1.81154 1.67789 1.44937 1.93798 1.51297 1.85674 1.57505 1.30857 1.21564 1.23512 1.03884 1.21492 0.90321 0.84299 1.01892 1.21931 1.02609 1.00235 0.94550 1.25839 0.88901 0.47450 0.91341 1.99919 1.93757 1.34593 1.99435 1.99873 1.81930 1.79762 1.96486 1.99886 1.73722 1.88937 1.96565 1.99894 1.99643 1.85201 1.74547 1.99895 1.80476 1.90657 1.87221 1.21819 1.05075 0.91038 1.02114 1.21275 0.89152 0.90930 0.95049 1.22864 0.74684 0.84095 0.84449 1.91494 1.63414 1.61111 0.96623 1.91462 1.54902 1.11995 1.55197 0.90782 0.91335 0.87977 0.81503 0.76499 0.68856 0.66801 0.74180 0.84558 0.85629 0.75844 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 263. 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 0.02 -0.36 11.01 113.37 1.25 0.88 16 2 O -0.39 7.42 9.89 -148.98 -1.47 5.94 16 3 C 0.03 -0.73 5.72 71.98 0.41 -0.32 16 4 C 0.25 -5.47 3.05 44.24 0.14 -5.33 16 5 N -0.89 16.74 4.97 -172.51 -0.86 15.88 16 6 S 2.70 -13.64 5.65 -56.49 -0.32 -13.96 16 7 O -0.89 -0.97 17.28 -128.00 -2.21 -3.18 16 8 O -0.89 1.80 17.05 -128.00 -2.18 -0.38 16 9 C -0.71 -7.12 5.82 22.27 0.13 -6.99 16 10 C 0.04 0.65 8.88 22.27 0.20 0.85 16 11 C -0.17 -8.16 8.62 22.27 0.19 -7.97 16 12 C 0.48 31.83 4.82 22.27 0.11 31.94 16 13 F -0.28 -32.03 16.65 44.97 0.75 -31.28 16 14 F -0.58 -60.11 15.32 44.97 0.69 -59.42 16 15 F -0.60 -63.08 15.31 44.97 0.69 -62.39 16 16 F -0.60 -63.61 15.31 44.97 0.69 -62.93 16 17 F -0.58 -59.50 15.32 44.97 0.69 -58.81 16 18 C -0.18 -9.02 8.62 22.27 0.19 -8.83 16 19 C 0.05 1.15 9.52 22.27 0.21 1.36 16 20 C 0.54 -8.16 6.88 71.24 0.49 -7.67 16 21 O -0.24 2.74 18.00 19.07 0.34 3.08 16 22 O -0.25 2.51 17.36 19.04 0.33 2.84 16 23 H 0.07 -1.26 8.14 -2.39 -0.02 -1.28 16 24 H 0.07 -1.16 8.14 -2.38 -0.02 -1.18 16 25 H 0.10 -1.52 8.14 -2.39 -0.02 -1.54 16 26 H 0.17 -4.77 8.14 -2.39 -0.02 -4.79 16 27 H 0.22 -6.27 8.14 -2.39 -0.02 -6.28 16 28 H 0.30 -8.74 7.21 -2.39 -0.02 -8.76 16 29 H 0.48 -12.30 8.58 -96.74 -0.83 -13.13 16 30 H 0.24 -0.09 7.62 -2.91 -0.02 -0.11 16 31 H 0.14 7.54 7.40 -2.91 -0.02 7.52 16 32 H 0.13 7.48 7.40 -2.91 -0.02 7.46 16 33 H 0.23 1.77 7.62 -2.91 -0.02 1.75 16 Total: -1.00 -286.46 327.59 -0.58 -287.04 By element: Atomic # 1 Polarization: -19.31 SS G_CDS: -1.03 Total: -20.34 kcal Atomic # 6 Polarization: -5.40 SS G_CDS: 3.32 Total: -2.09 kcal Atomic # 7 Polarization: 16.74 SS G_CDS: -0.86 Total: 15.88 kcal Atomic # 8 Polarization: 13.49 SS G_CDS: -5.19 Total: 8.30 kcal Atomic # 9 Polarization: -278.34 SS G_CDS: 3.50 Total: -274.84 kcal Atomic # 16 Polarization: -13.64 SS G_CDS: -0.32 Total: -13.96 kcal Total: -286.46 -0.58 -287.04 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. REAL300007716392.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 443.017 kcal (2) G-P(sol) polarization free energy of solvation -286.457 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 156.560 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.585 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -287.042 kcal (6) G-S(sol) free energy of system = (1) + (5) 155.976 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.80 seconds