Wall clock time and date at job start Mon Jan 13 2020 21:27:16 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 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 F 1.39900 * 110.64530 * 183.14432 * 4 2 1 6 6 C 1.55166 * 110.71914 * 306.47527 * 4 2 1 7 7 C 1.54908 * 101.58101 * 153.86512 * 6 4 2 8 8 N 1.47427 * 104.83382 * 322.98856 * 7 6 4 9 9 S 1.65592 * 125.64833 * 204.16618 * 8 7 6 10 10 O 1.42103 * 106.40204 * 203.52021 * 9 8 7 11 11 O 1.42098 * 106.40431 * 336.43389 * 9 8 7 12 12 C 1.76195 * 107.22050 * 89.97990 * 9 8 7 13 13 C 1.38236 * 119.99800 * 270.27234 * 12 9 8 14 14 C 1.38237 * 119.99831 * 179.97438 * 13 12 9 15 15 C 1.38228 * 120.00337 * 359.97438 * 14 13 12 16 Xx 1.81001 * 120.00230 * 179.97438 * 15 14 13 17 16 F 9.91164 * 36.42250 * 195.57215 * 2 1 3 18 17 F 1.61006 * 89.99790 * 134.99846 * 16 15 14 19 18 F 1.60997 * 89.99823 * 314.99892 * 16 15 14 20 19 F 1.60997 * 90.00035 * 224.99837 * 16 15 14 21 20 F 1.60998 * 89.99932 * 45.00189 * 16 15 14 22 21 C 1.38245 * 119.99681 * 359.95824 * 15 14 13 23 22 C 1.38228 * 120.00073 * 359.85737 * 22 15 14 24 23 C 1.47020 * 108.69972 * 24.13281 * 8 7 6 25 24 H 1.08993 * 111.00460 * 271.94120 * 6 4 2 26 25 H 1.09002 * 111.00165 * 35.78801 * 6 4 2 27 26 H 1.08998 * 110.36724 * 81.83342 * 7 6 4 28 27 H 1.09004 * 110.36016 * 204.15436 * 7 6 4 29 28 H 1.08001 * 119.99867 * 359.97438 * 13 12 9 30 29 H 1.07998 * 119.99575 * 179.97438 * 14 13 12 31 30 H 1.07996 * 119.99680 * 180.02562 * 22 15 14 32 31 H 1.08000 * 120.00357 * 180.02562 * 23 22 15 33 32 H 1.09000 * 109.88202 * 239.51847 * 24 8 7 34 33 H 1.09005 * 109.88412 * 118.35596 * 24 8 7 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 9 3.3515 -1.0781 0.0769 6 6 1.5002 -2.2063 1.1774 7 6 1.8254 -3.6196 0.6330 8 7 1.5255 -3.5470 -0.8086 9 16 1.1436 -4.8319 -1.7809 10 8 1.4723 -4.4429 -3.1075 11 8 1.6855 -5.9855 -1.1526 12 6 -0.6080 -5.0174 -1.7363 13 6 -1.1933 -5.8245 -0.7788 14 6 -2.5676 -5.9696 -0.7435 15 6 -3.3566 -5.3072 -1.6651 16 9 -6.7563 -5.6689 -1.5798 17 9 -5.3290 -3.9081 -1.8071 18 9 -4.9828 -7.0873 -1.4314 19 9 -5.1764 -5.6889 -3.2177 20 9 -5.1354 -5.3065 -0.0208 21 6 -2.7712 -4.4988 -2.6218 22 6 -1.3973 -4.3507 -2.6547 23 6 1.6208 -2.1447 -1.2399 24 1 2.0669 -1.9971 2.0846 25 1 0.4304 -2.0913 1.3518 26 1 2.8782 -3.8537 0.7902 27 1 1.1938 -4.3662 1.1147 28 1 -0.5770 -6.3418 -0.0584 29 1 -3.0249 -6.6006 0.0043 30 1 -3.3876 -3.9810 -3.3416 31 1 -0.9400 -3.7189 -3.4018 32 1 0.6655 -1.8172 -1.6498 33 1 2.4041 -2.0402 -1.9907 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300007649587.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 21:27:16 Heat of formation + Delta-G solvation = 166.234846 kcal Electronic energy + Delta-G solvation = -34238.502993 eV Core-core repulsion = 28123.360177 eV Total energy + Delta-G solvation = -6115.142815 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 366.042 amu Computer time = 26.45 seconds Orbital eigenvalues (eV) -46.80671 -43.19146 -43.06471 -42.95653 -42.88841 -42.63871 -40.56626 -38.28771 -37.73572 -36.69061 -36.32401 -32.63388 -32.57500 -32.26359 -30.45762 -28.85060 -24.19703 -23.94538 -23.03912 -21.82464 -19.85546 -18.74727 -18.49329 -17.58073 -16.98225 -16.26661 -16.05641 -15.72191 -15.42833 -15.08543 -14.91339 -14.71061 -14.62191 -14.09968 -13.97556 -13.58963 -13.54792 -13.45017 -13.33263 -13.21081 -13.16517 -13.11074 -12.95935 -12.93693 -12.86012 -12.64688 -12.59547 -12.56801 -12.51841 -12.40365 -12.39103 -12.28729 -11.85550 -11.64097 -11.51605 -11.22888 -11.19524 -10.82308 -10.71726 -10.45759 -10.21234 -10.19105 -9.23492 -8.05283 -7.92123 -7.45319 -4.12598 -3.62582 -2.75839 -0.75875 -0.16798 -0.13588 1.94511 2.52836 3.09389 3.23167 3.29342 3.41305 3.86904 4.03827 4.35382 4.38077 4.40081 4.56774 4.65407 4.70823 4.94894 5.11753 5.19818 5.22198 5.38206 5.46611 5.48455 5.80972 5.83828 6.05332 6.13078 6.17481 6.26726 6.68934 10.05639 10.44876 Molecular weight = 366.04amu Principal moments of inertia in cm(-1) A = 0.013059 B = 0.003513 C = 0.003104 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2143.577841 B = 7967.370171 C = 9017.164023 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.675 6.675 2 C 0.494 3.506 3 O -0.665 6.665 4 C 0.039 3.961 5 F -0.198 7.198 6 C -0.136 4.136 7 C 0.120 3.880 8 N -1.000 6.000 9 S 2.711 3.289 10 O -0.933 6.933 11 O -0.937 6.937 12 C -0.676 4.676 13 C 0.036 3.964 14 C -0.131 4.131 15 C 0.423 3.577 16 F -0.131 7.131 17 F -0.155 7.155 18 F -0.177 7.177 19 F -0.174 7.174 20 F -0.166 7.166 21 C -0.127 4.127 22 C 0.042 3.958 23 C 0.112 3.888 24 H 0.090 0.910 25 H 0.101 0.899 26 H 0.080 0.920 27 H 0.079 0.921 28 H 0.193 0.807 29 H 0.194 0.806 30 H 0.195 0.805 31 H 0.195 0.805 32 H 0.092 0.908 33 H 0.085 0.915 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.813 -16.332 -2.416 16.530 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 -0.591 6.591 2 C 0.326 3.674 3 O -0.578 6.578 4 C 0.017 3.983 5 F -0.179 7.179 6 C -0.176 4.176 7 C -0.005 4.005 8 N -0.841 5.841 9 S 2.795 3.205 10 O -0.923 6.923 11 O -0.927 6.927 12 C -0.756 4.756 13 C 0.018 3.982 14 C -0.149 4.149 15 C 0.416 3.584 16 F -0.131 7.131 17 F -0.153 7.153 18 F -0.176 7.176 19 F -0.172 7.172 20 F -0.165 7.165 21 C -0.145 4.145 22 C 0.024 3.976 23 C -0.013 4.013 24 H 0.109 0.891 25 H 0.120 0.880 26 H 0.098 0.902 27 H 0.097 0.903 28 H 0.210 0.790 29 H 0.211 0.789 30 H 0.212 0.788 31 H 0.212 0.788 32 H 0.110 0.890 33 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges -0.446 -16.542 -2.949 16.809 hybrid contribution -2.068 -0.325 0.275 2.112 sum -2.514 -16.867 -2.674 17.262 Atomic orbital electron populations 1.90699 1.16578 1.89262 1.62515 1.18103 0.86384 0.85311 0.77621 1.90727 1.73803 1.32673 1.60609 1.23692 0.78202 1.02038 0.94391 1.92768 1.31924 1.96155 1.97051 1.23237 1.04227 0.92118 0.97988 1.22189 1.01452 0.98812 0.78041 1.58583 1.82412 1.21426 1.21649 1.01933 0.72713 0.72475 0.73335 1.93637 1.81269 1.82725 1.34681 1.93623 1.75230 1.46861 1.76975 1.32237 1.31288 1.07672 1.04386 1.21248 0.88652 0.92866 0.95470 1.22041 0.89943 1.02280 1.00587 1.27152 0.33482 0.99498 0.98243 2.00000 1.98558 1.47639 1.66868 1.99924 1.96839 1.28845 1.89731 1.99920 1.90492 1.37397 1.89767 1.99920 1.92622 1.77545 1.47113 1.99923 1.96144 1.73107 1.47280 1.22095 0.93470 0.99078 0.99893 1.21321 0.86686 0.93685 0.95895 1.22372 1.03624 0.77574 0.97682 0.89113 0.88038 0.90187 0.90266 0.79020 0.78929 0.78801 0.78797 0.88998 0.89702 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 607. 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 -0.67 -20.43 17.11 -20.23 -0.35 -20.78 16 2 C 0.49 14.17 6.92 36.00 0.25 14.42 16 3 O -0.66 -21.98 17.57 -20.23 -0.36 -22.33 16 4 C 0.04 0.85 1.51 -89.94 -0.14 0.71 16 5 F -0.20 -4.47 16.62 2.25 0.04 -4.43 16 6 C -0.14 -2.23 6.31 -24.58 -0.16 -2.38 16 7 C 0.12 1.44 6.98 -2.53 -0.02 1.42 16 8 N -1.00 -12.84 3.70 -111.42 -0.41 -13.25 16 9 S 2.71 28.16 5.93 -107.50 -0.64 27.52 16 10 O -0.93 -11.70 16.86 -57.17 -0.96 -12.67 16 11 O -0.94 -10.51 16.88 -57.17 -0.96 -11.47 16 12 C -0.68 -5.23 5.97 -39.58 -0.24 -5.46 16 13 C 0.04 0.21 9.52 -39.58 -0.38 -0.16 16 14 C -0.13 -0.93 8.62 -39.59 -0.34 -1.27 16 15 C 0.42 4.22 4.82 -39.58 -0.19 4.02 16 16 F -0.13 -2.49 16.66 2.25 0.04 -2.45 16 17 F -0.16 -2.54 15.31 2.25 0.03 -2.51 16 18 F -0.18 -2.69 15.31 2.25 0.03 -2.66 16 19 F -0.17 -2.68 15.31 2.25 0.03 -2.65 16 20 F -0.17 -2.64 15.31 2.25 0.03 -2.60 16 21 C -0.13 -1.02 8.62 -39.58 -0.34 -1.36 16 22 C 0.04 0.31 9.52 -39.59 -0.38 -0.07 16 23 C 0.11 1.91 6.37 -3.07 -0.02 1.89 16 24 H 0.09 1.37 8.14 -51.93 -0.42 0.95 16 25 H 0.10 1.70 7.65 -51.93 -0.40 1.31 16 26 H 0.08 0.90 8.14 -51.93 -0.42 0.48 16 27 H 0.08 0.64 8.14 -51.93 -0.42 0.21 16 28 H 0.19 0.55 7.62 -52.49 -0.40 0.15 16 29 H 0.19 1.05 7.40 -52.49 -0.39 0.66 16 30 H 0.20 1.30 7.40 -52.49 -0.39 0.92 16 31 H 0.20 1.00 7.62 -52.49 -0.40 0.60 16 32 H 0.09 1.54 7.56 -51.93 -0.39 1.15 16 33 H 0.08 1.38 8.11 -51.93 -0.42 0.96 16 LS Contribution 325.55 15.07 4.91 4.91 Total: -1.00 -41.67 325.55 -4.56 -46.23 By element: Atomic # 1 Polarization: 11.44 SS G_CDS: -4.06 Total: 7.38 kcal Atomic # 6 Polarization: 13.69 SS G_CDS: -1.94 Total: 11.75 kcal Atomic # 7 Polarization: -12.84 SS G_CDS: -0.41 Total: -13.25 kcal Atomic # 8 Polarization: -64.62 SS G_CDS: -2.63 Total: -67.25 kcal Atomic # 9 Polarization: -17.51 SS G_CDS: 0.21 Total: -17.29 kcal Atomic # 16 Polarization: 28.16 SS G_CDS: -0.64 Total: 27.52 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -41.67 -4.56 -46.23 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. REAL300007649587.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 212.469 kcal (2) G-P(sol) polarization free energy of solvation -41.673 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 170.796 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.561 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.234 kcal (6) G-S(sol) free energy of system = (1) + (5) 166.235 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.45 seconds