Wall clock time and date at job start Mon Jan 13 2020 20:46:53 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 1.53002 * 1 3 3 C 1.53001 * 109.47018 * 2 1 4 4 C 1.52994 * 109.47395 * 120.00345 * 2 1 3 5 5 C 1.53009 * 109.46921 * 299.99997 * 4 2 1 6 6 C 1.50699 * 109.47152 * 180.02562 * 5 4 2 7 7 O 1.21930 * 119.99899 * 359.97438 * 6 5 4 8 8 O 1.21915 * 119.99966 * 180.02562 * 6 5 4 9 9 N 1.46508 * 109.46824 * 240.00116 * 2 1 3 10 10 S 1.65603 * 120.00100 * 61.67736 * 9 2 1 11 11 O 1.42094 * 106.39896 * 182.87633 * 10 9 2 12 12 O 1.42098 * 106.40062 * 315.80027 * 10 9 2 13 13 C 1.76198 * 107.21636 * 69.33613 * 10 9 2 14 14 C 1.38218 * 120.00201 * 254.21299 * 13 10 9 15 15 C 1.38252 * 120.00218 * 180.02562 * 14 13 10 16 16 C 1.38218 * 120.00103 * 359.97438 * 15 14 13 17 17 C 1.38262 * 119.99781 * 359.97438 * 16 15 14 18 Xx 1.81000 * 119.99829 * 179.97438 * 17 16 15 19 18 F 7.90548 * 144.61567 * 303.19615 * 2 1 3 20 19 F 1.61003 * 90.00096 * 315.00129 * 18 17 16 21 20 F 1.61003 * 89.99904 * 135.00129 * 18 17 16 22 21 F 1.60994 * 90.00038 * 45.00324 * 18 17 16 23 22 F 1.61007 * 89.99805 * 225.00161 * 18 17 16 24 23 C 1.38217 * 120.00057 * 359.81862 * 17 16 15 25 24 H 1.09000 * 109.47102 * 51.70354 * 1 2 3 26 25 H 1.08998 * 109.47128 * 171.69923 * 1 2 3 27 26 H 1.08997 * 109.47122 * 291.69896 * 1 2 3 28 27 H 1.08999 * 109.46838 * 75.05393 * 3 2 1 29 28 H 1.08998 * 109.46973 * 195.05546 * 3 2 1 30 29 H 1.08997 * 109.47289 * 315.05427 * 3 2 1 31 30 H 1.09003 * 109.47484 * 59.99354 * 4 2 1 32 31 H 1.08993 * 109.47663 * 179.97438 * 4 2 1 33 32 H 1.08994 * 109.47049 * 299.99979 * 5 4 2 34 33 H 1.08998 * 109.46644 * 59.99900 * 5 4 2 35 34 H 0.96999 * 119.99798 * 241.67647 * 9 2 1 36 35 H 1.07998 * 119.99850 * 359.97438 * 14 13 10 37 36 H 1.07995 * 120.00184 * 179.97438 * 15 14 13 38 37 H 1.07997 * 120.00261 * 179.97438 * 16 15 14 39 38 H 1.07996 * 119.99614 * 179.97438 * 24 17 16 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 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0401 -0.7213 1.2491 5 6 1.5301 0.0000 2.4985 6 6 2.0329 -0.7101 3.7289 7 8 2.7339 -1.7015 3.6170 8 8 1.7381 -0.2938 4.8362 9 7 2.0183 -0.6906 -1.1963 10 16 1.6528 -0.1010 -2.7000 11 8 2.2049 -1.0172 -3.6353 12 8 0.2748 0.2448 -2.6713 13 6 2.5404 1.4081 -2.8984 14 6 1.8730 2.6165 -2.8301 15 6 2.5694 3.8006 -2.9863 16 6 3.9331 3.7760 -3.2102 17 6 4.6009 2.5672 -3.2774 18 9 7.9753 2.5063 -3.8307 19 9 6.2147 3.6325 -4.7365 20 9 6.5585 1.4374 -2.4059 21 9 6.5855 3.7125 -2.4914 22 9 6.1876 1.3574 -4.6510 23 6 3.9054 1.3836 -3.1170 24 1 -0.3633 0.6369 -0.8065 25 1 -0.3633 -1.0169 -0.1484 26 1 -0.3633 0.3799 0.9548 27 1 1.9112 1.8734 0.9929 28 1 3.0967 1.4543 -0.2669 29 1 1.4754 2.0275 -0.7260 30 1 1.6767 -1.7490 1.2492 31 1 3.1300 -0.7217 1.2489 32 1 1.8934 1.0276 2.4985 33 1 0.4401 -0.0001 2.4984 34 1 2.5557 -1.4933 -1.1075 35 1 0.8074 2.6358 -2.6556 36 1 2.0478 4.7448 -2.9334 37 1 4.4770 4.7009 -3.3326 38 1 4.4270 0.4394 -3.1699 RHF calculation, no. of doubly occupied orbitals= 67 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. 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 REAL300007608267.mol2 39 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 20:46:53 Heat of formation + Delta-G solvation = 204.754565 kcal Electronic energy + Delta-G solvation = -34883.159788 eV Core-core repulsion = 29056.292191 eV Total energy + Delta-G solvation = -5826.867597 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 8.60 seconds Orbital eigenvalues (eV) -43.61925 -43.54696 -42.93035 -42.65497 -42.61776 -40.65254 -38.68952 -37.62235 -36.70821 -36.35182 -32.80560 -32.36192 -32.18839 -31.87504 -29.03154 -27.32768 -24.59063 -24.28510 -23.66144 -20.13755 -19.68191 -18.68105 -17.88948 -17.64255 -17.09685 -16.97641 -15.95393 -15.40028 -15.10570 -14.87597 -14.64153 -14.43615 -14.33611 -14.11422 -14.01261 -13.81945 -13.59124 -13.49826 -13.42829 -13.34698 -13.24614 -13.09860 -13.07300 -12.88839 -12.68077 -12.61901 -12.51683 -12.45214 -12.40115 -12.25386 -12.23006 -11.93464 -11.84974 -11.55193 -11.44361 -11.25129 -11.14917 -10.75316 -10.56833 -10.48620 -10.26016 -10.15848 -10.09502 -9.65089 -7.63827 -7.52871 -7.06183 -4.19879 -3.89971 -2.61401 -0.66156 -0.27072 -0.14681 1.96074 2.49862 3.13079 3.17144 3.30401 3.71520 3.74902 3.81745 4.19780 4.42471 4.59513 4.64466 4.82690 4.86718 4.88276 4.97366 5.16362 5.22301 5.39614 5.53868 5.68645 5.89379 6.02347 6.06098 6.25261 6.33564 6.42464 6.46555 6.78749 6.97247 7.01380 7.03453 10.56668 10.92754 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.010811 B = 0.003790 C = 0.003293 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2589.258377 B = 7385.898637 C = 8500.852402 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.181 4.181 2 C 0.168 3.832 3 C -0.190 4.190 4 C -0.088 4.088 5 C -0.184 4.184 6 C 0.488 3.512 7 O -0.698 6.698 8 O -0.705 6.705 9 N -1.094 6.094 10 S 2.694 3.306 11 O -0.943 6.943 12 O -0.930 6.930 13 C -0.633 4.633 14 C -0.005 4.005 15 C -0.086 4.086 16 C -0.059 4.059 17 C 0.339 3.661 18 F 0.002 6.998 19 F -0.185 7.185 20 F -0.110 7.110 21 F -0.228 7.228 22 F -0.229 7.229 23 C -0.011 4.011 24 H 0.083 0.917 25 H 0.064 0.936 26 H 0.078 0.922 27 H 0.095 0.905 28 H 0.064 0.936 29 H 0.053 0.947 30 H 0.072 0.928 31 H 0.070 0.930 32 H 0.062 0.938 33 H 0.065 0.935 34 H 0.425 0.575 35 H 0.184 0.816 36 H 0.184 0.816 37 H 0.185 0.815 38 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.500 11.963 -21.312 24.689 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 -0.240 4.240 2 C 0.081 3.919 3 C -0.248 4.248 4 C -0.128 4.128 5 C -0.224 4.224 6 C 0.324 3.676 7 O -0.615 6.615 8 O -0.622 6.622 9 N -0.857 5.857 10 S 2.776 3.224 11 O -0.933 6.933 12 O -0.920 6.920 13 C -0.713 4.713 14 C -0.024 4.024 15 C -0.104 4.104 16 C -0.077 4.077 17 C 0.331 3.669 18 F 0.003 6.997 19 F -0.183 7.183 20 F -0.109 7.109 21 F -0.224 7.224 22 F -0.225 7.225 23 C -0.030 4.030 24 H 0.101 0.899 25 H 0.083 0.917 26 H 0.096 0.904 27 H 0.113 0.887 28 H 0.083 0.917 29 H 0.072 0.928 30 H 0.091 0.909 31 H 0.088 0.912 32 H 0.080 0.920 33 H 0.083 0.917 34 H 0.262 0.738 35 H 0.201 0.799 36 H 0.201 0.799 37 H 0.202 0.798 38 H 0.203 0.797 Dipole moment (debyes) X Y Z Total from point charges -3.985 11.604 -21.641 24.877 hybrid contribution 2.121 0.480 -0.286 2.193 sum -1.864 12.084 -21.926 25.105 Atomic orbital electron populations 1.22706 0.93217 1.03929 1.04128 1.20540 0.94573 0.91502 0.85272 1.22839 1.01210 0.95738 1.05033 1.21454 1.01353 0.99474 0.90488 1.22761 1.01006 1.00455 0.98214 1.18279 0.79772 0.83138 0.86382 1.90618 1.47560 1.32949 1.90331 1.90630 1.68280 1.73840 1.29487 1.55659 1.69336 1.39093 1.21620 1.02453 0.74264 0.72814 0.72858 1.93662 1.79785 1.59728 1.60146 1.93624 1.28253 1.83891 1.86271 1.32176 1.00423 1.23672 1.14980 1.21653 1.02950 0.90023 0.87756 1.21646 0.88172 1.01034 0.99518 1.22115 0.92613 0.98439 0.94511 1.26668 0.38907 0.94454 1.06903 1.99968 1.22014 1.86224 1.91538 1.99916 1.37817 1.88580 1.92026 1.99956 1.96856 1.53134 1.60997 1.99926 1.96955 1.26139 1.99400 1.99925 1.95427 1.95738 1.31453 1.21315 0.89952 0.99606 0.92095 0.89850 0.91664 0.90363 0.88678 0.91692 0.92785 0.90922 0.91160 0.91953 0.91672 0.73798 0.79884 0.79902 0.79778 0.79716 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 150. 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 -0.18 -2.20 7.77 37.16 0.29 -1.91 16 2 C 0.17 2.10 0.92 -131.82 -0.12 1.98 16 3 C -0.19 -1.95 7.14 37.16 0.27 -1.68 16 4 C -0.09 -1.59 3.67 -26.73 -0.10 -1.69 16 5 C -0.18 -4.07 5.13 -27.88 -0.14 -4.21 16 6 C 0.49 15.37 8.05 36.00 0.29 15.66 16 7 O -0.70 -23.82 16.88 -20.23 -0.34 -24.17 16 8 O -0.71 -24.95 18.00 -20.22 -0.36 -25.32 16 9 N -1.09 -11.28 5.54 0.54 0.00 -11.28 16 10 S 2.69 25.25 5.52 -107.50 -0.59 24.65 16 11 O -0.94 -11.40 17.77 -57.17 -1.02 -12.42 16 12 O -0.93 -9.52 13.69 -57.17 -0.78 -10.30 16 13 C -0.63 -4.54 4.03 -39.58 -0.16 -4.70 16 14 C -0.01 -0.02 7.21 -39.58 -0.29 -0.31 16 15 C -0.09 -0.22 10.05 -39.58 -0.40 -0.62 16 16 C -0.06 -0.33 8.62 -39.58 -0.34 -0.67 16 17 C 0.34 3.20 4.82 -39.58 -0.19 3.01 16 18 F 0.00 0.04 16.66 2.25 0.04 0.08 16 19 F -0.19 -2.65 15.32 2.25 0.03 -2.62 16 20 F -0.11 -1.67 15.30 2.25 0.03 -1.64 16 21 F -0.23 -3.39 15.31 2.25 0.03 -3.35 16 22 F -0.23 -3.58 15.32 2.25 0.03 -3.54 16 23 C -0.01 -0.10 8.13 -39.58 -0.32 -0.42 16 24 H 0.08 0.87 5.65 -51.93 -0.29 0.57 16 25 H 0.06 0.81 8.14 -51.93 -0.42 0.38 16 26 H 0.08 0.99 6.02 -51.93 -0.31 0.68 16 27 H 0.09 1.09 5.77 -51.93 -0.30 0.79 16 28 H 0.06 0.62 7.76 -51.93 -0.40 0.21 16 29 H 0.05 0.37 4.86 -51.93 -0.25 0.11 16 30 H 0.07 1.39 8.10 -51.93 -0.42 0.96 16 31 H 0.07 1.33 8.10 -51.93 -0.42 0.91 16 32 H 0.06 1.25 6.13 -51.93 -0.32 0.93 16 33 H 0.06 1.33 6.25 -51.93 -0.32 1.00 16 34 H 0.43 4.00 8.61 -34.47 -0.30 3.70 16 35 H 0.18 0.38 7.21 -52.49 -0.38 0.00 16 36 H 0.18 -0.26 8.06 -52.49 -0.42 -0.68 16 37 H 0.19 0.80 7.40 -52.49 -0.39 0.41 16 38 H 0.19 1.59 7.36 -52.49 -0.39 1.21 16 LS Contribution 336.27 15.07 5.07 5.07 Total: -1.00 -44.79 336.27 -4.41 -49.20 By element: Atomic # 1 Polarization: 16.53 SS G_CDS: -5.34 Total: 11.19 kcal Atomic # 6 Polarization: 5.66 SS G_CDS: -1.21 Total: 4.44 kcal Atomic # 7 Polarization: -11.28 SS G_CDS: 0.00 Total: -11.28 kcal Atomic # 8 Polarization: -69.69 SS G_CDS: -2.50 Total: -72.20 kcal Atomic # 9 Polarization: -11.25 SS G_CDS: 0.18 Total: -11.07 kcal Atomic # 16 Polarization: 25.25 SS G_CDS: -0.59 Total: 24.65 kcal Total LS contribution 5.07 Total: 5.07 kcal Total: -44.79 -4.41 -49.20 kcal The number of atoms in the molecule is 38 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. REAL300007608267.mol2 39 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 253.953 kcal (2) G-P(sol) polarization free energy of solvation -44.790 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 209.162 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.408 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.198 kcal (6) G-S(sol) free energy of system = (1) + (5) 204.755 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.60 seconds