Wall clock time and date at job start Mon Jan 13 2020 20:20:29 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 * 109.47164 * 2 1 4 4 N 1.46494 * 109.47140 * 295.00115 * 3 2 1 5 5 S 1.65607 * 119.99944 * 165.00327 * 4 3 2 6 6 O 1.42098 * 106.40161 * 178.53820 * 5 4 3 7 7 O 1.42102 * 106.39817 * 311.45422 * 5 4 3 8 8 C 1.76201 * 107.21851 * 64.99604 * 5 4 3 9 9 C 1.38233 * 120.00107 * 270.27095 * 8 5 4 10 10 C 1.38229 * 120.00419 * 179.97438 * 9 8 5 11 11 C 1.38237 * 119.99810 * 359.97438 * 10 9 8 12 Xx 1.80996 * 120.00089 * 179.97438 * 11 10 9 13 12 F 9.79242 * 143.48796 * 351.86473 * 2 1 3 14 13 F 1.61007 * 90.00061 * 134.99714 * 12 11 10 15 14 F 1.60995 * 90.00194 * 314.99809 * 12 11 10 16 15 F 1.61004 * 90.00218 * 224.99867 * 12 11 10 17 16 F 1.61005 * 90.00125 * 44.99950 * 12 11 10 18 17 C 1.38239 * 120.00155 * 359.95127 * 11 10 9 19 18 C 1.38236 * 119.99692 * 359.86283 * 18 11 10 20 19 C 1.50699 * 109.46866 * 120.00044 * 2 1 3 21 20 O 1.21924 * 120.00047 * 139.99868 * 20 2 1 22 21 O 1.21929 * 120.00079 * 319.99773 * 20 2 1 23 22 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 24 23 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 25 24 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 26 25 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 27 26 H 1.09006 * 109.47396 * 55.00290 * 3 2 1 28 27 H 1.09001 * 109.46992 * 174.99449 * 3 2 1 29 28 H 0.96992 * 120.00220 * 344.99278 * 4 3 2 30 29 H 1.08005 * 119.99627 * 359.97438 * 9 8 5 31 30 H 1.07997 * 120.00591 * 179.97438 * 10 9 8 32 31 H 1.07994 * 120.00278 * 180.02562 * 18 11 10 33 32 H 1.07998 * 120.00181 * 180.02562 * 19 18 11 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 7 1.6525 2.0974 -1.2517 5 16 1.7357 3.7461 -1.3839 6 8 1.3328 4.0633 -2.7091 7 8 1.0963 4.2739 -0.2298 8 6 3.4353 4.1942 -1.2598 9 6 3.9901 4.4654 -0.0231 10 6 5.3235 4.8164 0.0743 11 6 6.1024 4.8957 -1.0650 12 9 9.4005 5.7678 -0.8245 13 9 8.2357 4.1669 -1.9517 14 9 7.4608 6.5449 0.0765 15 9 7.6741 6.3614 -2.1830 16 9 8.0224 4.3505 0.3078 17 6 5.5480 4.6230 -2.3017 18 6 4.2155 4.2683 -2.3986 19 6 2.0323 -0.7104 1.2305 20 8 2.9981 -1.4508 1.1554 21 8 1.4729 -0.5448 2.3011 22 1 -0.3633 0.5139 -0.8900 23 1 -0.3633 -1.0276 0.0005 24 1 -0.3633 0.5138 0.8900 25 1 1.8934 -0.5138 -0.8900 26 1 1.6055 1.9816 0.8419 27 1 3.1264 1.4437 0.0897 28 1 1.3473 1.5655 -2.0032 29 1 3.3817 4.4030 0.8671 30 1 5.7569 5.0287 1.0405 31 1 6.1565 4.6845 -3.1917 32 1 3.7824 4.0548 -3.3647 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300007576564.mol2 33 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 20:20:29 Heat of formation + Delta-G solvation = 198.024414 kcal Electronic energy + Delta-G solvation = -29569.382803 eV Core-core repulsion = 24053.298603 eV Total energy + Delta-G solvation = -5516.084200 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 5.78 seconds Orbital eigenvalues (eV) -43.55441 -43.51230 -42.89347 -42.70803 -42.50892 -40.47355 -37.90844 -37.57089 -36.23286 -35.50350 -32.49104 -32.39775 -32.17013 -31.13710 -25.83641 -24.10889 -23.80748 -22.03029 -20.16826 -18.90796 -18.11353 -17.01270 -16.89358 -16.06747 -15.93888 -15.66947 -14.95750 -14.82674 -14.68688 -14.41145 -14.32790 -14.24965 -13.95223 -13.62670 -13.38575 -13.34221 -13.07988 -13.04137 -12.96518 -12.78718 -12.66039 -12.51215 -12.49678 -12.42292 -12.33801 -12.29115 -12.14349 -11.97594 -11.74060 -11.45509 -11.44645 -11.14058 -10.80317 -10.62221 -10.38704 -10.20469 -10.04975 -9.49378 -7.77868 -7.66137 -7.18958 -4.18873 -3.84199 -2.59249 -0.64950 -0.06415 -0.03114 2.03826 2.67643 3.21085 3.30194 3.39196 3.54726 3.94094 4.29657 4.42195 4.46271 4.74288 4.76721 4.98967 5.02238 5.29218 5.30164 5.49948 5.75325 6.06914 6.14216 6.32373 6.35925 6.70713 6.85660 6.88612 7.00122 10.40327 10.78122 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.014051 B = 0.003918 C = 0.003377 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1992.292675 B = 7144.590683 C = 8290.433915 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.126 4.126 2 C -0.164 4.164 3 C 0.131 3.869 4 N -1.102 6.102 5 S 2.696 3.304 6 O -0.950 6.950 7 O -0.935 6.935 8 C -0.674 4.674 9 C 0.035 3.965 10 C -0.128 4.128 11 C 0.410 3.590 12 F -0.006 7.006 13 F -0.119 7.119 14 F -0.181 7.181 15 F -0.247 7.247 16 F -0.209 7.209 17 C -0.131 4.131 18 C 0.034 3.966 19 C 0.498 3.502 20 O -0.695 6.695 21 O -0.688 6.688 22 H 0.038 0.962 23 H 0.048 0.952 24 H 0.062 0.938 25 H 0.070 0.930 26 H 0.086 0.914 27 H 0.064 0.936 28 H 0.422 0.578 29 H 0.193 0.807 30 H 0.190 0.810 31 H 0.187 0.813 32 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.796 13.989 -11.254 18.043 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 -0.183 4.183 2 C -0.187 4.187 3 C 0.006 3.994 4 N -0.866 5.866 5 S 2.779 3.221 6 O -0.940 6.940 7 O -0.925 6.925 8 C -0.754 4.754 9 C 0.017 3.983 10 C -0.146 4.146 11 C 0.403 3.597 12 F -0.006 7.006 13 F -0.118 7.118 14 F -0.180 7.180 15 F -0.243 7.243 16 F -0.206 7.206 17 C -0.149 4.149 18 C 0.015 3.985 19 C 0.332 3.668 20 O -0.611 6.611 21 O -0.603 6.603 22 H 0.057 0.943 23 H 0.067 0.933 24 H 0.081 0.919 25 H 0.089 0.911 26 H 0.105 0.895 27 H 0.082 0.918 28 H 0.258 0.742 29 H 0.210 0.790 30 H 0.207 0.793 31 H 0.204 0.796 32 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges 1.354 14.492 -10.846 18.152 hybrid contribution 2.029 0.142 -0.516 2.098 sum 3.383 14.633 -11.362 18.833 Atomic orbital electron populations 1.21541 0.94937 1.01201 1.00651 1.22634 0.96987 0.94396 1.04709 1.21352 0.99296 0.95422 0.83333 1.55552 1.81767 1.25384 1.23890 1.02298 0.72746 0.73070 0.73991 1.93620 1.79823 1.83134 1.37381 1.93655 1.70235 1.77884 1.50744 1.32093 1.30113 1.14155 0.99084 1.21360 0.89345 0.89181 0.98421 1.21992 0.90577 1.01484 1.00579 1.27124 0.41242 0.96888 0.94495 1.99967 1.12302 1.94900 1.93447 1.99955 1.97421 1.68976 1.45438 1.99916 1.31158 1.94188 1.92697 1.99925 1.91844 1.38230 1.94347 1.99929 1.97352 1.99524 1.23821 1.21974 0.94245 1.01331 0.97324 1.21226 0.87079 0.90405 0.99743 1.18029 0.82610 0.80586 0.85577 1.90662 1.34810 1.46540 1.89126 1.90651 1.65651 1.72505 1.31521 0.94335 0.93295 0.91862 0.91148 0.89534 0.91768 0.74213 0.78986 0.79336 0.79625 0.79198 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 159. 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 -0.13 -2.36 8.80 37.16 0.33 -2.03 16 2 C -0.16 -3.46 2.80 -91.77 -0.26 -3.71 16 3 C 0.13 2.11 5.59 -4.05 -0.02 2.09 16 4 N -1.10 -12.41 5.53 -10.62 -0.06 -12.47 16 5 S 2.70 26.77 5.74 -107.50 -0.62 26.15 16 6 O -0.95 -10.41 17.28 -57.17 -0.99 -11.39 16 7 O -0.94 -12.00 16.76 -57.17 -0.96 -12.96 16 8 C -0.67 -5.28 5.95 -39.58 -0.24 -5.51 16 9 C 0.04 0.27 9.52 -39.59 -0.38 -0.11 16 10 C -0.13 -1.09 8.62 -39.58 -0.34 -1.43 16 11 C 0.41 4.18 4.82 -39.58 -0.19 3.99 16 12 F -0.01 -0.11 16.66 2.25 0.04 -0.07 16 13 F -0.12 -1.73 15.32 2.25 0.03 -1.70 16 14 F -0.18 -2.78 15.31 2.25 0.03 -2.75 16 15 F -0.25 -3.74 15.31 2.25 0.03 -3.71 16 16 F -0.21 -3.35 15.32 2.25 0.03 -3.31 16 17 C -0.13 -0.96 8.62 -39.58 -0.34 -1.30 16 18 C 0.03 0.21 9.52 -39.58 -0.38 -0.17 16 19 C 0.50 14.77 6.99 36.01 0.25 15.02 16 20 O -0.70 -23.25 18.00 -20.23 -0.36 -23.61 16 21 O -0.69 -22.48 17.28 -20.23 -0.35 -22.83 16 22 H 0.04 0.56 7.54 -51.93 -0.39 0.16 16 23 H 0.05 0.93 8.14 -51.93 -0.42 0.51 16 24 H 0.06 1.26 7.87 -51.93 -0.41 0.86 16 25 H 0.07 1.39 8.14 -51.93 -0.42 0.96 16 26 H 0.09 1.43 7.75 -51.93 -0.40 1.03 16 27 H 0.06 0.98 8.14 -51.93 -0.42 0.56 16 28 H 0.42 3.99 8.37 -34.47 -0.29 3.70 16 29 H 0.19 1.14 7.62 -52.48 -0.40 0.74 16 30 H 0.19 1.42 7.40 -52.49 -0.39 1.03 16 31 H 0.19 1.07 7.40 -52.49 -0.39 0.68 16 32 H 0.19 0.60 7.62 -52.49 -0.40 0.20 16 LS Contribution 315.73 15.07 4.76 4.76 Total: -1.00 -42.31 315.73 -4.30 -46.61 By element: Atomic # 1 Polarization: 14.77 SS G_CDS: -4.34 Total: 10.43 kcal Atomic # 6 Polarization: 8.40 SS G_CDS: -1.56 Total: 6.84 kcal Atomic # 7 Polarization: -12.41 SS G_CDS: -0.06 Total: -12.47 kcal Atomic # 8 Polarization: -68.13 SS G_CDS: -2.66 Total: -70.79 kcal Atomic # 9 Polarization: -11.71 SS G_CDS: 0.18 Total: -11.53 kcal Atomic # 16 Polarization: 26.77 SS G_CDS: -0.62 Total: 26.15 kcal Total LS contribution 4.76 Total: 4.76 kcal Total: -42.31 -4.30 -46.61 kcal The number of atoms in the molecule is 32 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. REAL300007576564.mol2 33 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 244.638 kcal (2) G-P(sol) polarization free energy of solvation -42.312 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.326 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.302 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.613 kcal (6) G-S(sol) free energy of system = (1) + (5) 198.024 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.78 seconds