Wall clock time and date at job start Mon Jan 13 2020 20:27:20 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 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53035 * 109.49902 * 30.15745 * 4 2 1 6 6 C 1.53041 * 109.54175 * 181.32121 * 5 4 2 7 7 C 1.53190 * 109.30996 * 298.63358 * 6 5 4 8 8 N 1.46930 * 108.77575 * 54.63556 * 7 6 5 9 9 S 1.65601 * 120.63028 * 126.40641 * 8 7 6 10 10 O 1.42099 * 106.40175 * 203.54161 * 9 8 7 11 11 O 1.42093 * 106.40498 * 336.46445 * 9 8 7 12 12 C 1.76206 * 107.21513 * 90.00559 * 9 8 7 13 13 C 1.38242 * 119.99895 * 270.27148 * 12 9 8 14 14 C 1.38222 * 120.00021 * 179.97438 * 13 12 9 15 15 C 1.38240 * 120.00046 * 359.97438 * 14 13 12 16 Xx 1.81009 * 119.99861 * 179.97438 * 15 14 13 17 16 F 9.04690 * 117.91015 * 316.40658 * 7 1 2 18 17 F 1.60997 * 89.99788 * 134.99792 * 16 15 14 19 18 F 1.60999 * 89.99939 * 314.99575 * 16 15 14 20 19 F 1.60999 * 89.99819 * 224.99736 * 16 15 14 21 20 F 1.61005 * 89.99964 * 44.99923 * 16 15 14 22 21 C 1.38227 * 120.00121 * 359.95496 * 15 14 13 23 22 C 1.38228 * 120.00113 * 89.99915 * 12 9 8 24 23 C 1.46924 * 118.73699 * 306.39165 * 8 7 6 25 24 H 1.09002 * 109.49836 * 270.06416 * 4 2 1 26 25 H 1.09008 * 109.46339 * 301.34052 * 5 4 2 27 26 H 1.09008 * 109.45978 * 61.29725 * 5 4 2 28 27 H 1.09000 * 109.49593 * 58.58581 * 6 5 4 29 28 H 1.08998 * 109.49738 * 178.68428 * 6 5 4 30 29 H 1.09004 * 109.58889 * 174.41844 * 7 6 5 31 30 H 1.08997 * 109.59430 * 294.84953 * 7 6 5 32 31 H 1.08004 * 119.99548 * 359.97438 * 13 12 9 33 32 H 1.08004 * 120.00096 * 179.97438 * 14 13 12 34 33 H 1.08002 * 120.00117 * 180.02562 * 22 15 14 35 34 H 1.08004 * 120.00197 * 0.20626 * 23 12 9 36 35 H 1.08993 * 109.58603 * 293.81860 * 24 8 7 37 36 H 1.09003 * 109.58657 * 173.39096 * 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 6 1.1481 -2.3745 -0.7136 6 6 1.8978 -3.7082 -0.6792 7 6 3.2356 -3.5563 -1.4099 8 7 3.9741 -2.4335 -0.8160 9 16 5.5238 -2.6378 -0.2692 10 8 5.7455 -1.6205 0.6978 11 8 5.6707 -4.0228 0.0122 12 6 6.6029 -2.2867 -1.6172 13 6 6.9859 -3.2986 -2.4777 14 6 7.8320 -3.0230 -3.5354 15 6 8.2948 -1.7355 -3.7330 16 9 10.3912 -1.0546 -6.3480 17 9 8.5417 -0.0600 -5.4651 18 9 10.2651 -2.6898 -4.7704 19 9 10.3401 -0.5030 -4.1408 20 9 8.4666 -2.2468 -6.0948 21 6 7.9108 -0.7234 -2.8735 22 6 7.0621 -0.9983 -1.8175 23 6 3.3115 -1.1259 -0.7167 24 1 2.1538 -1.6158 1.0351 25 1 0.1849 -2.4865 -0.2157 26 1 0.9885 -2.0741 -1.7492 27 1 2.0794 -3.9969 0.3561 28 1 1.2994 -4.4748 -1.1715 29 1 3.8163 -4.4726 -1.3034 30 1 3.0546 -3.3567 -2.4660 31 1 6.6240 -4.3044 -2.3234 32 1 8.1316 -3.8137 -4.2074 33 1 8.2720 0.2826 -3.0282 34 1 6.7620 -0.2075 -1.1459 35 1 3.1366 -0.7281 -1.7163 36 1 3.9421 -0.4385 -0.1528 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 REAL300007579104.mol2 37 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 20:27:20 Heat of formation + Delta-G solvation = 201.062501 kcal Electronic energy + Delta-G solvation = -33607.979192 eV Core-core repulsion = 27808.262974 eV Total energy + Delta-G solvation = -5799.716218 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 31.51 seconds Orbital eigenvalues (eV) -43.28824 -43.12923 -43.08880 -42.98705 -42.68557 -40.61123 -38.69538 -37.69775 -36.53381 -36.21558 -32.62418 -32.60480 -32.29672 -31.90714 -30.63494 -24.39255 -24.25458 -23.83314 -23.50929 -20.69493 -19.78179 -18.28392 -18.03931 -17.41948 -16.97994 -16.09109 -15.84224 -15.74728 -14.98625 -14.84093 -14.63935 -14.46945 -14.25705 -14.04902 -13.84859 -13.65595 -13.60686 -13.46328 -13.37384 -13.12262 -13.05184 -13.04913 -12.96003 -12.83521 -12.72932 -12.71015 -12.57249 -12.50543 -12.46870 -12.37911 -12.11212 -11.94659 -11.76923 -11.31191 -11.01980 -11.00269 -10.67823 -10.64001 -10.52140 -10.43087 -10.27750 -9.93473 -9.00449 -7.73322 -7.61886 -7.12738 -4.21018 -3.70017 -2.80208 -0.78778 -0.19591 -0.08771 1.90808 2.62024 3.04869 3.25852 3.30031 3.41444 3.83426 4.18762 4.29487 4.32669 4.61361 4.64013 4.65420 4.89688 5.08719 5.17226 5.18607 5.24728 5.45540 5.65295 5.77852 5.84832 5.99536 6.07864 6.20267 6.27976 6.47453 6.62952 6.84983 6.94543 7.05472 10.45188 10.81977 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.015257 B = 0.003102 C = 0.002926 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1834.833729 B = 9024.893134 C = 9566.396117 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.692 6.692 2 C 0.499 3.501 3 O -0.696 6.696 4 C -0.164 4.164 5 C -0.095 4.095 6 C -0.131 4.131 7 C 0.115 3.885 8 N -0.986 5.986 9 S 2.685 3.315 10 O -0.930 6.930 11 O -0.943 6.943 12 C -0.673 4.673 13 C 0.036 3.964 14 C -0.130 4.130 15 C 0.412 3.588 16 F -0.133 7.133 17 F -0.158 7.158 18 F -0.171 7.171 19 F -0.166 7.166 20 F -0.166 7.166 21 C -0.127 4.127 22 C 0.042 3.958 23 C 0.138 3.862 24 H 0.071 0.929 25 H 0.072 0.928 26 H 0.057 0.943 27 H 0.065 0.935 28 H 0.072 0.928 29 H 0.089 0.911 30 H 0.071 0.929 31 H 0.192 0.808 32 H 0.189 0.811 33 H 0.191 0.809 34 H 0.197 0.803 35 H 0.070 0.930 36 H 0.100 0.900 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.012 -12.297 -4.565 18.476 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 -0.607 6.607 2 C 0.333 3.667 3 O -0.613 6.613 4 C -0.187 4.187 5 C -0.132 4.132 6 C -0.170 4.170 7 C -0.010 4.010 8 N -0.828 5.828 9 S 2.769 3.231 10 O -0.920 6.920 11 O -0.933 6.933 12 C -0.753 4.753 13 C 0.017 3.983 14 C -0.148 4.148 15 C 0.406 3.594 16 F -0.133 7.133 17 F -0.156 7.156 18 F -0.170 7.170 19 F -0.165 7.165 20 F -0.164 7.164 21 C -0.145 4.145 22 C 0.023 3.977 23 C 0.015 3.985 24 H 0.089 0.911 25 H 0.091 0.909 26 H 0.076 0.924 27 H 0.084 0.916 28 H 0.090 0.910 29 H 0.107 0.893 30 H 0.089 0.911 31 H 0.209 0.791 32 H 0.206 0.794 33 H 0.208 0.792 34 H 0.214 0.786 35 H 0.088 0.912 36 H 0.118 0.882 Dipole moment (debyes) X Y Z Total from point charges 13.105 -12.169 -3.774 18.278 hybrid contribution 1.370 0.190 -1.949 2.390 sum 14.476 -11.979 -5.723 19.642 Atomic orbital electron populations 1.90638 1.17811 1.90111 1.62159 1.18050 0.86270 0.85800 0.76534 1.90642 1.73961 1.34239 1.62419 1.22631 0.94979 1.02208 0.98867 1.21238 0.98841 0.92345 1.00808 1.21938 0.95151 0.99095 1.00858 1.21599 0.94296 0.87553 0.97561 1.57809 1.27773 1.19346 1.77832 1.02730 0.72581 0.74108 0.73632 1.93660 1.84776 1.59220 1.54334 1.93599 1.85875 1.31631 1.82217 1.32361 1.19174 1.00525 1.23192 1.21251 0.89755 1.00589 0.86659 1.21935 0.97959 0.94939 0.99986 1.27202 0.77332 0.92938 0.61954 2.00000 1.99905 1.19980 1.93445 1.99922 1.92309 1.30080 1.93277 1.99920 1.97573 1.20327 1.99133 1.99921 1.96474 1.46745 1.73319 1.99921 1.89224 1.36124 1.91157 1.22009 0.98430 1.02766 0.91334 1.21387 0.88440 0.96461 0.91365 1.21527 0.95264 0.80036 1.01697 0.91112 0.90901 0.92430 0.91596 0.90952 0.89287 0.91064 0.79086 0.79403 0.79216 0.78643 0.91161 0.88201 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 663. 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 -0.69 -22.93 17.05 -20.23 -0.34 -23.27 16 2 C 0.50 14.86 7.55 36.00 0.27 15.13 16 3 O -0.70 -22.65 17.20 -20.23 -0.35 -22.99 16 4 C -0.16 -3.54 2.80 -91.66 -0.26 -3.80 16 5 C -0.09 -1.71 4.79 -26.69 -0.13 -1.84 16 6 C -0.13 -1.66 6.08 -26.61 -0.16 -1.82 16 7 C 0.11 1.18 6.48 -3.71 -0.02 1.16 16 8 N -0.99 -12.14 3.29 -113.52 -0.37 -12.51 16 9 S 2.68 28.56 5.73 -107.50 -0.62 27.94 16 10 O -0.93 -12.89 15.87 -57.17 -0.91 -13.79 16 11 O -0.94 -10.72 15.88 -57.17 -0.91 -11.63 16 12 C -0.67 -4.81 5.97 -39.58 -0.24 -5.05 16 13 C 0.04 0.18 9.52 -39.59 -0.38 -0.19 16 14 C -0.13 -0.80 8.62 -39.59 -0.34 -1.14 16 15 C 0.41 3.69 4.82 -39.58 -0.19 3.50 16 16 F -0.13 -2.42 16.66 2.25 0.04 -2.38 16 17 F -0.16 -2.37 15.31 2.25 0.03 -2.34 16 18 F -0.17 -2.47 15.31 2.25 0.03 -2.44 16 19 F -0.17 -2.45 15.31 2.25 0.03 -2.42 16 20 F -0.17 -2.42 15.32 2.25 0.03 -2.39 16 21 C -0.13 -0.90 8.62 -39.58 -0.34 -1.25 16 22 C 0.04 0.27 9.52 -39.58 -0.38 -0.10 16 23 C 0.14 2.36 5.26 -3.71 -0.02 2.34 16 24 H 0.07 1.51 8.14 -51.93 -0.42 1.08 16 25 H 0.07 1.44 7.81 -51.92 -0.41 1.04 16 26 H 0.06 1.04 8.14 -51.92 -0.42 0.62 16 27 H 0.07 0.85 8.14 -51.93 -0.42 0.42 16 28 H 0.07 0.74 8.14 -51.93 -0.42 0.32 16 29 H 0.09 0.69 6.92 -51.93 -0.36 0.33 16 30 H 0.07 0.61 8.14 -51.93 -0.42 0.19 16 31 H 0.19 0.42 7.62 -52.48 -0.40 0.02 16 32 H 0.19 0.86 7.40 -52.48 -0.39 0.47 16 33 H 0.19 1.13 7.40 -52.49 -0.39 0.74 16 34 H 0.20 1.01 7.62 -52.48 -0.40 0.61 16 35 H 0.07 1.17 8.14 -51.93 -0.42 0.75 16 36 H 0.10 1.76 6.81 -51.93 -0.35 1.41 16 LS Contribution 333.38 15.07 5.02 5.02 Total: -1.00 -42.55 333.38 -5.71 -48.26 By element: Atomic # 1 Polarization: 13.23 SS G_CDS: -5.23 Total: 7.99 kcal Atomic # 6 Polarization: 9.12 SS G_CDS: -2.18 Total: 6.94 kcal Atomic # 7 Polarization: -12.14 SS G_CDS: -0.37 Total: -12.51 kcal Atomic # 8 Polarization: -69.18 SS G_CDS: -2.51 Total: -71.68 kcal Atomic # 9 Polarization: -12.14 SS G_CDS: 0.18 Total: -11.97 kcal Atomic # 16 Polarization: 28.56 SS G_CDS: -0.62 Total: 27.94 kcal Total LS contribution 5.02 Total: 5.02 kcal Total: -42.55 -5.71 -48.26 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. REAL300007579104.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 249.322 kcal (2) G-P(sol) polarization free energy of solvation -42.549 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 206.774 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.711 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.260 kcal (6) G-S(sol) free energy of system = (1) + (5) 201.063 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.51 seconds