Wall clock time and date at job start Mon Jan 13 2020 21:28:31 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 C 2 2 C 1.53006 * 1 3 3 C 1.52997 * 109.47127 * 2 1 4 4 C 1.52997 * 109.47164 * 120.00163 * 2 1 3 5 5 N 1.46507 * 109.47235 * 59.99744 * 4 2 1 6 6 S 1.65590 * 120.00191 * 214.99817 * 5 4 2 7 7 O 1.42105 * 106.40323 * 178.54410 * 6 5 4 8 8 O 1.42105 * 106.40562 * 311.46122 * 6 5 4 9 9 C 1.76196 * 107.21811 * 65.00037 * 6 5 4 10 10 C 1.38234 * 120.00319 * 270.27198 * 9 6 5 11 11 C 1.38231 * 120.00438 * 180.02562 * 10 9 6 12 12 C 1.38242 * 119.99998 * 359.97426 * 11 10 9 13 Xx 1.80989 * 120.00151 * 179.97438 * 12 11 10 14 13 F 8.78762 * 41.33353 * 79.49154 * 2 1 3 15 14 F 1.61000 * 90.00157 * 135.00180 * 13 12 11 16 15 F 1.60999 * 90.00409 * 315.00422 * 13 12 11 17 16 F 1.60998 * 90.00517 * 225.00414 * 13 12 11 18 17 F 1.61005 * 90.00049 * 45.00443 * 13 12 11 19 18 C 1.38235 * 119.99580 * 359.96352 * 12 11 10 20 19 C 1.38237 * 119.99767 * 90.00302 * 9 6 5 21 20 C 1.50696 * 109.47238 * 179.97438 * 4 2 1 22 21 O 1.21928 * 119.99714 * 70.00245 * 21 4 2 23 22 O 1.21920 * 120.00809 * 250.00422 * 21 4 2 24 23 H 1.09001 * 109.47002 * 299.99574 * 1 2 3 25 24 H 1.08993 * 109.46955 * 60.00011 * 1 2 3 26 25 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 27 26 H 1.09001 * 109.46998 * 239.99868 * 2 1 3 28 27 H 1.09001 * 109.46832 * 60.00321 * 3 2 1 29 28 H 1.09002 * 109.47153 * 180.02562 * 3 2 1 30 29 H 1.08996 * 109.46952 * 300.00302 * 3 2 1 31 30 H 1.09001 * 109.47375 * 300.00034 * 4 2 1 32 31 H 0.96999 * 119.99233 * 35.00405 * 5 4 2 33 32 H 1.08005 * 119.99451 * 359.97438 * 10 9 6 34 33 H 1.08003 * 120.00176 * 179.97438 * 11 10 9 35 34 H 1.08008 * 119.99810 * 180.02562 * 19 12 11 36 35 H 1.07993 * 120.00225 * 0.19939 * 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 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 2.0401 -0.7213 1.2492 5 7 1.5517 -2.1025 1.2492 6 16 1.1579 -2.8415 2.6778 7 8 0.6925 -4.1416 2.3422 8 8 2.2455 -2.6098 3.5626 9 6 -0.2226 -1.9767 3.3492 10 6 -0.0203 -0.9003 4.1926 11 6 -1.1033 -0.2221 4.7198 12 6 -2.3888 -0.6200 4.4031 13 9 -5.0684 1.0585 5.7064 14 9 -4.5111 0.2693 3.6461 15 9 -3.1028 0.2658 6.5418 16 9 -4.5176 -1.1356 5.4379 17 9 -3.0963 1.6707 4.7499 18 6 -2.5911 -1.6956 3.5587 19 6 -1.5080 -2.3711 3.0281 20 6 3.5470 -0.7218 1.2489 21 8 4.1570 0.3179 1.4321 22 8 4.1563 -1.7618 1.0655 23 1 -0.3633 0.5138 0.8900 24 1 -0.3633 0.5138 -0.8899 25 1 -0.3633 -1.0277 -0.0005 26 1 1.8934 -0.5139 -0.8900 27 1 1.6767 1.9562 0.8900 28 1 3.1301 1.4425 -0.0005 29 1 1.6767 1.9563 -0.8899 30 1 1.6767 -0.2075 2.1392 31 1 1.4591 -2.5841 0.4123 32 1 0.9840 -0.5897 4.4403 33 1 -0.9453 0.6186 5.3791 34 1 -3.5954 -2.0062 3.3109 35 1 -1.6661 -3.2113 2.3683 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 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 REAL300007650713.mol2 36 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 21:28:31 Heat of formation + Delta-G solvation = 197.879869 kcal Electronic energy + Delta-G solvation = -32758.949423 eV Core-core repulsion = 27087.321336 eV Total energy + Delta-G solvation = -5671.628087 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 39.29 seconds Orbital eigenvalues (eV) -43.19926 -43.04533 -42.99905 -42.90309 -42.58621 -40.47792 -38.29277 -37.19985 -35.82354 -35.33859 -33.02085 -32.48470 -32.14146 -31.88390 -26.84687 -25.66639 -24.07958 -23.74778 -20.47824 -19.81045 -18.65497 -18.21638 -17.23837 -16.78829 -15.99726 -15.87355 -15.53452 -14.89770 -14.77575 -14.65017 -14.58917 -13.99430 -13.95488 -13.57029 -13.36433 -13.33613 -13.29636 -13.03117 -12.96865 -12.95983 -12.89569 -12.74640 -12.61780 -12.57956 -12.41993 -12.22163 -12.12582 -12.02928 -11.97717 -11.88926 -11.65064 -11.50220 -11.21722 -10.89107 -10.68484 -10.61740 -10.51938 -10.39578 -10.23426 -10.19326 -9.81257 -7.73690 -7.58056 -7.03909 -4.12156 -3.61434 -2.68700 -0.62850 -0.06006 0.26715 2.06986 3.07123 3.17947 3.40199 3.59045 3.69436 3.99366 4.42208 4.46098 4.58420 4.77731 4.79342 4.82334 5.08681 5.29456 5.31730 5.37588 5.56863 5.74056 5.91393 6.01323 6.12079 6.21616 6.32499 6.49109 6.53185 6.76964 7.10408 7.29910 10.41482 10.77784 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.014964 B = 0.004070 C = 0.003696 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1870.731620 B = 6878.517331 C = 7574.021932 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.148 4.148 2 C -0.085 4.085 3 C -0.147 4.147 4 C 0.084 3.916 5 N -1.072 6.072 6 S 2.690 3.310 7 O -0.955 6.955 8 O -0.920 6.920 9 C -0.672 4.672 10 C 0.039 3.961 11 C -0.128 4.128 12 C 0.410 3.590 13 F -0.138 7.138 14 F -0.168 7.168 15 F -0.164 7.164 16 F -0.169 7.169 17 F -0.160 7.160 18 C -0.131 4.131 19 C 0.038 3.962 20 C 0.491 3.509 21 O -0.685 6.685 22 O -0.676 6.676 23 H 0.049 0.951 24 H 0.054 0.946 25 H 0.051 0.949 26 H 0.073 0.927 27 H 0.048 0.952 28 H 0.090 0.910 29 H 0.041 0.959 30 H 0.073 0.927 31 H 0.419 0.581 32 H 0.196 0.804 33 H 0.190 0.810 34 H 0.188 0.812 35 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.126 -2.441 1.200 13.405 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 -0.205 4.205 2 C -0.105 4.105 3 C -0.205 4.205 4 C -0.025 4.025 5 N -0.835 5.835 6 S 2.771 3.229 7 O -0.944 6.944 8 O -0.910 6.910 9 C -0.750 4.750 10 C 0.021 3.979 11 C -0.146 4.146 12 C 0.404 3.596 13 F -0.138 7.138 14 F -0.166 7.166 15 F -0.162 7.162 16 F -0.168 7.168 17 F -0.158 7.158 18 C -0.149 4.149 19 C 0.020 3.980 20 C 0.323 3.677 21 O -0.601 6.601 22 O -0.590 6.590 23 H 0.068 0.932 24 H 0.073 0.927 25 H 0.070 0.930 26 H 0.091 0.909 27 H 0.067 0.933 28 H 0.109 0.891 29 H 0.060 0.940 30 H 0.091 0.909 31 H 0.255 0.745 32 H 0.213 0.787 33 H 0.207 0.793 34 H 0.205 0.795 35 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges -12.299 -3.035 1.779 12.792 hybrid contribution -2.339 1.146 0.300 2.622 sum -14.638 -1.888 2.079 14.905 Atomic orbital electron populations 1.21924 0.96137 1.01036 1.01437 1.21082 0.94310 0.97418 0.97733 1.21895 1.04868 0.93799 0.99936 1.22609 1.03358 0.78324 0.98238 1.54946 1.79183 1.25585 1.23765 1.02610 0.73347 0.72998 0.73971 1.93586 1.82178 1.34890 1.83783 1.93688 1.47438 1.84850 1.64978 1.32483 1.19187 1.12013 1.11326 1.21455 0.97891 0.89122 0.89417 1.22001 0.84480 1.04473 1.03615 1.27252 0.57251 0.83519 0.91589 2.00000 1.65297 1.68117 1.80373 1.99920 1.82640 1.78931 1.55121 1.99921 1.55043 1.91895 1.69373 1.99920 1.82668 1.42804 1.91376 1.99922 1.54612 1.63477 1.97800 1.21946 1.04055 0.92505 0.96386 1.21270 0.86317 0.96230 0.94188 1.18276 0.85607 0.86428 0.77371 1.90647 1.69292 1.38312 1.61852 1.90653 1.69646 1.38337 1.60387 0.93230 0.92733 0.93014 0.90886 0.93293 0.89143 0.93950 0.90857 0.74533 0.78679 0.79326 0.79474 0.78993 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 928. 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 -0.15 -1.75 9.04 37.16 0.34 -1.41 16 2 C -0.09 -1.38 2.60 -90.62 -0.24 -1.62 16 3 C -0.15 -2.52 8.69 37.16 0.32 -2.20 16 4 C 0.08 1.60 2.26 -69.08 -0.16 1.45 16 5 N -1.07 -17.08 4.21 -5.88 -0.02 -17.10 16 6 S 2.69 38.68 5.65 -107.50 -0.61 38.08 16 7 O -0.95 -14.09 17.28 -57.17 -0.99 -15.08 16 8 O -0.92 -17.41 17.05 -57.17 -0.97 -18.39 16 9 C -0.67 -6.49 5.82 -39.58 -0.23 -6.72 16 10 C 0.04 0.35 8.88 -39.59 -0.35 0.00 16 11 C -0.13 -1.11 8.62 -39.58 -0.34 -1.45 16 12 C 0.41 4.21 4.82 -39.58 -0.19 4.02 16 13 F -0.14 -2.61 16.66 2.25 0.04 -2.57 16 14 F -0.17 -2.59 15.31 2.25 0.03 -2.56 16 15 F -0.16 -2.58 15.32 2.25 0.03 -2.54 16 16 F -0.17 -2.60 15.32 2.25 0.03 -2.57 16 17 F -0.16 -2.54 15.31 2.25 0.03 -2.50 16 18 C -0.13 -0.99 8.62 -39.58 -0.34 -1.33 16 19 C 0.04 0.27 9.52 -39.58 -0.38 -0.11 16 20 C 0.49 13.68 7.15 36.00 0.26 13.93 16 21 O -0.69 -21.14 15.59 -20.23 -0.32 -21.46 16 22 O -0.68 -21.30 17.36 -20.23 -0.35 -21.65 16 23 H 0.05 0.55 8.14 -51.93 -0.42 0.12 16 24 H 0.05 0.59 8.14 -51.93 -0.42 0.17 16 25 H 0.05 0.51 7.61 -51.93 -0.39 0.11 16 26 H 0.07 1.22 8.14 -51.93 -0.42 0.80 16 27 H 0.05 0.79 8.14 -51.93 -0.42 0.36 16 28 H 0.09 1.93 5.88 -51.93 -0.31 1.63 16 29 H 0.04 0.60 8.14 -51.93 -0.42 0.18 16 30 H 0.07 1.24 7.21 -51.93 -0.37 0.86 16 31 H 0.42 5.85 8.84 -34.47 -0.30 5.54 16 32 H 0.20 1.61 7.62 -52.48 -0.40 1.21 16 33 H 0.19 1.39 7.40 -52.48 -0.39 1.01 16 34 H 0.19 1.09 7.40 -52.48 -0.39 0.71 16 35 H 0.19 0.80 7.61 -52.49 -0.40 0.40 16 LS Contribution 331.36 15.07 4.99 4.99 Total: -1.00 -41.23 331.36 -4.47 -45.70 By element: Atomic # 1 Polarization: 18.17 SS G_CDS: -5.07 Total: 13.10 kcal Atomic # 6 Polarization: 5.86 SS G_CDS: -1.31 Total: 4.55 kcal Atomic # 7 Polarization: -17.08 SS G_CDS: -0.02 Total: -17.10 kcal Atomic # 8 Polarization: -73.95 SS G_CDS: -2.63 Total: -76.58 kcal Atomic # 9 Polarization: -12.92 SS G_CDS: 0.18 Total: -12.75 kcal Atomic # 16 Polarization: 38.68 SS G_CDS: -0.61 Total: 38.08 kcal Total LS contribution 4.99 Total: 4.99 kcal Total: -41.23 -4.47 -45.70 kcal The number of atoms in the molecule is 35 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. REAL300007650713.mol2 36 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 243.581 kcal (2) G-P(sol) polarization free energy of solvation -41.231 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.350 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.470 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.702 kcal (6) G-S(sol) free energy of system = (1) + (5) 197.880 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.29 seconds