Wall clock time and date at job start Mon Jan 13 2020 20:39:48 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 1.52999 * 1 3 3 C 1.53001 * 109.46933 * 2 1 4 4 C 1.53005 * 109.47017 * 119.99320 * 2 1 3 5 5 N 1.46502 * 109.46787 * 174.38991 * 4 2 1 6 6 C 1.46506 * 119.99860 * 86.37021 * 5 4 2 7 7 C 1.50696 * 109.47334 * 84.59781 * 6 5 4 8 8 O 1.21919 * 120.00036 * 0.02562 * 7 6 5 9 9 O 1.21914 * 120.00119 * 179.97438 * 7 6 5 10 10 S 1.65597 * 120.00092 * 266.36413 * 5 4 2 11 11 O 1.42103 * 106.40301 * 203.54127 * 10 5 4 12 12 O 1.42102 * 106.40332 * 336.46167 * 10 5 4 13 13 C 1.76203 * 107.21796 * 90.00675 * 10 5 4 14 14 C 1.38216 * 119.99407 * 270.27024 * 13 10 5 15 15 C 1.38258 * 119.99937 * 179.97438 * 14 13 10 16 16 C 1.38218 * 119.99728 * 359.97438 * 15 14 13 17 17 C 1.38258 * 120.00283 * 359.97438 * 16 15 14 18 Xx 1.80995 * 120.00013 * 179.97438 * 17 16 15 19 18 F 8.24338 * 149.38434 * 272.93294 * 2 1 3 20 19 F 1.60994 * 90.00095 * 314.99883 * 18 17 16 21 20 F 1.61006 * 89.99910 * 135.00186 * 18 17 16 22 21 F 1.60999 * 89.99997 * 44.99987 * 18 17 16 23 22 F 1.61007 * 90.00008 * 224.99585 * 18 17 16 24 23 C 1.38220 * 119.99457 * 359.81263 * 17 16 15 25 24 H 1.08996 * 109.47245 * 60.00464 * 1 2 3 26 25 H 1.09007 * 109.46941 * 180.02562 * 1 2 3 27 26 H 1.08999 * 109.47376 * 300.00381 * 1 2 3 28 27 H 1.08999 * 109.47376 * 239.99619 * 2 1 3 29 28 H 1.08997 * 109.47139 * 66.91269 * 3 2 1 30 29 H 1.09001 * 109.46996 * 186.91653 * 3 2 1 31 30 H 1.09001 * 109.47220 * 306.90735 * 3 2 1 32 31 H 1.08994 * 109.47350 * 294.39039 * 4 2 1 33 32 H 1.08997 * 109.46668 * 54.39418 * 4 2 1 34 33 H 1.09003 * 109.46854 * 204.60623 * 6 5 4 35 34 H 1.08998 * 109.46436 * 324.59920 * 6 5 4 36 35 H 1.08001 * 120.00309 * 359.97438 * 14 13 10 37 36 H 1.07996 * 120.00160 * 179.97438 * 15 14 13 38 37 H 1.07996 * 119.99942 * 179.97438 * 16 15 14 39 38 H 1.08003 * 119.99603 * 180.02562 * 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 2.0399 1.4425 0.0000 4 6 2.0400 -0.7211 1.2494 5 7 3.4988 -0.8392 1.1837 6 6 4.3447 0.2518 1.6743 7 6 4.5360 0.1090 3.1622 8 8 4.0146 -0.8183 3.7577 9 8 5.2131 0.9202 3.7704 10 16 4.1915 -2.2057 0.5552 11 8 5.4985 -2.2835 1.1075 12 8 3.2282 -3.2418 0.6890 13 6 4.3974 -1.9379 -1.1741 14 6 3.3886 -2.2867 -2.0523 15 6 3.5499 -2.0761 -3.4092 16 6 4.7197 -1.5164 -3.8874 17 6 5.7283 -1.1665 -3.0089 18 9 8.6243 0.2148 -4.1927 19 9 7.3109 -1.5398 -4.8045 20 9 7.2099 0.6714 -2.4660 21 9 6.4047 0.5381 -4.5916 22 9 8.1162 -1.4064 -2.6789 23 6 5.5652 -1.3730 -1.6520 24 1 -0.3633 0.5137 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 -0.3634 0.5139 0.8899 27 1 1.8934 -0.5139 -0.8899 28 1 1.7811 1.9194 0.9453 29 1 3.1229 1.4450 -0.1238 30 1 1.5792 1.9908 -0.8217 31 1 1.7610 -0.1525 2.1364 32 1 1.5970 -1.7157 1.3010 33 1 5.3142 0.2112 1.1776 34 1 3.8662 1.2072 1.4595 35 1 2.4744 -2.7237 -1.6786 36 1 2.7619 -2.3490 -4.0954 37 1 4.8458 -1.3523 -4.9474 38 1 6.3530 -1.0993 -0.9657 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. 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 REAL300007602066.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 20:39:48 Heat of formation + Delta-G solvation = 207.829275 kcal Electronic energy + Delta-G solvation = -35598.615524 eV Core-core repulsion = 29771.881257 eV Total energy + Delta-G solvation = -5826.734267 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 13.66 seconds Orbital eigenvalues (eV) -43.43272 -43.38084 -42.74442 -42.53189 -42.42098 -40.37963 -38.01670 -37.32486 -36.36993 -35.74280 -33.40062 -32.52873 -32.15682 -31.88081 -27.85142 -26.92546 -24.58984 -24.15076 -23.41097 -20.47181 -19.15939 -18.62808 -17.86244 -17.20238 -16.74508 -16.67564 -15.89383 -15.21370 -14.80411 -14.73431 -14.55383 -14.25288 -14.16625 -14.06745 -13.82803 -13.63342 -13.43315 -13.34838 -13.28771 -13.18182 -13.06095 -13.03854 -12.90406 -12.48958 -12.47749 -12.32185 -12.30003 -12.23766 -12.06236 -12.01128 -11.94065 -11.89634 -11.61044 -11.43144 -11.35748 -11.28994 -11.05407 -11.02573 -10.71717 -10.51014 -10.38241 -10.20730 -9.93597 -9.17326 -7.68629 -7.55638 -6.97797 -4.03546 -3.73269 -2.43847 -0.43666 -0.08320 0.29782 2.17144 3.05662 3.32094 3.50176 3.76223 3.90660 3.99693 4.05153 4.54910 4.63206 4.75720 4.86856 4.90802 4.98878 5.02326 5.09725 5.13108 5.35163 5.45442 5.55711 5.62654 5.79846 5.87891 5.96869 6.03636 6.16556 6.23190 6.29731 6.42386 6.56971 6.66319 6.92311 10.49737 10.86012 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.011225 B = 0.004520 C = 0.004071 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2493.779989 B = 6193.799405 C = 6875.903701 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.145 4.145 2 C -0.121 4.121 3 C -0.152 4.152 4 C 0.123 3.877 5 N -0.948 5.948 6 C 0.044 3.956 7 C 0.485 3.515 8 O -0.682 6.682 9 O -0.695 6.695 10 S 2.682 3.318 11 O -0.923 6.923 12 O -0.940 6.940 13 C -0.632 4.632 14 C -0.009 4.009 15 C -0.087 4.087 16 C -0.064 4.064 17 C 0.343 3.657 18 F -0.005 7.005 19 F -0.244 7.244 20 F -0.211 7.211 21 F -0.189 7.189 22 F -0.110 7.110 23 C -0.014 4.014 24 H 0.055 0.945 25 H 0.058 0.942 26 H 0.060 0.940 27 H 0.061 0.939 28 H 0.061 0.939 29 H 0.062 0.938 30 H 0.050 0.950 31 H 0.095 0.905 32 H 0.091 0.909 33 H 0.078 0.922 34 H 0.088 0.912 35 H 0.179 0.821 36 H 0.182 0.818 37 H 0.184 0.816 38 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.099 -4.154 -19.083 21.987 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 -0.203 4.203 2 C -0.141 4.141 3 C -0.209 4.209 4 C -0.003 4.003 5 N -0.788 5.788 6 C -0.083 4.083 7 C 0.318 3.682 8 O -0.597 6.597 9 O -0.610 6.610 10 S 2.763 3.237 11 O -0.913 6.913 12 O -0.930 6.930 13 C -0.709 4.709 14 C -0.028 4.028 15 C -0.105 4.105 16 C -0.082 4.082 17 C 0.334 3.666 18 F -0.005 7.005 19 F -0.241 7.241 20 F -0.208 7.208 21 F -0.187 7.187 22 F -0.110 7.110 23 C -0.032 4.032 24 H 0.074 0.926 25 H 0.077 0.923 26 H 0.079 0.921 27 H 0.079 0.921 28 H 0.080 0.920 29 H 0.080 0.920 30 H 0.069 0.931 31 H 0.114 0.886 32 H 0.109 0.891 33 H 0.096 0.904 34 H 0.106 0.894 35 H 0.196 0.804 36 H 0.199 0.801 37 H 0.201 0.799 38 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges -9.785 -4.914 -18.274 21.303 hybrid contribution 1.203 1.122 -1.676 2.348 sum -8.582 -3.792 -19.949 22.046 Atomic orbital electron populations 1.21777 0.94359 1.02016 1.02134 1.21726 0.96332 0.97597 0.98474 1.21988 1.01626 0.95338 1.01981 1.21514 0.78230 1.02223 0.98318 1.56820 1.13971 1.36095 1.71901 1.23099 0.92654 0.88968 1.03530 1.18429 0.80111 0.83647 0.85972 1.90629 1.58673 1.40142 1.70268 1.90682 1.50057 1.51203 1.69092 1.03026 0.74393 0.73877 0.72389 1.93654 1.38492 1.85317 1.73800 1.93565 1.61698 1.53124 1.84600 1.32761 0.96895 1.10878 1.30370 1.21609 0.98123 0.90274 0.92745 1.21628 0.94216 0.98471 0.96187 1.22062 0.87607 0.94469 1.04066 1.26804 0.56559 0.95943 0.87287 1.99967 1.01031 1.99817 1.99656 1.99924 1.91669 1.99077 1.33427 1.99926 1.87889 1.37951 1.95065 1.99916 1.22214 1.98339 1.98259 1.99956 1.97665 1.59205 1.54128 1.21510 0.97280 0.92274 0.92146 0.92618 0.92318 0.92085 0.92079 0.91957 0.91952 0.93062 0.88636 0.89112 0.90377 0.89356 0.80394 0.80111 0.79897 0.79285 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 234. 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 -0.14 -1.23 9.19 37.16 0.34 -0.89 16 2 C -0.12 -1.28 3.12 -90.62 -0.28 -1.57 16 3 C -0.15 -1.75 7.87 37.16 0.29 -1.45 16 4 C 0.12 1.83 5.16 -4.04 -0.02 1.81 16 5 N -0.95 -17.19 2.19 -115.66 -0.25 -17.45 16 6 C 0.04 0.97 5.22 -5.19 -0.03 0.95 16 7 C 0.49 14.94 8.12 36.00 0.29 15.23 16 8 O -0.68 -22.68 17.31 -20.23 -0.35 -23.03 16 9 O -0.69 -24.15 18.00 -20.22 -0.36 -24.51 16 10 S 2.68 45.34 5.65 -107.50 -0.61 44.73 16 11 O -0.92 -19.71 16.25 -57.17 -0.93 -20.64 16 12 O -0.94 -15.94 15.85 -57.17 -0.91 -16.85 16 13 C -0.63 -7.22 5.97 -39.59 -0.24 -7.46 16 14 C -0.01 -0.06 8.20 -39.58 -0.32 -0.39 16 15 C -0.09 -0.39 10.05 -39.58 -0.40 -0.79 16 16 C -0.06 -0.48 8.62 -39.58 -0.34 -0.82 16 17 C 0.34 4.09 4.82 -39.58 -0.19 3.90 16 18 F 0.00 -0.09 16.66 2.25 0.04 -0.05 16 19 F -0.24 -3.96 15.31 2.25 0.03 -3.93 16 20 F -0.21 -3.86 15.31 2.25 0.03 -3.82 16 21 F -0.19 -3.06 15.32 2.25 0.03 -3.02 16 22 F -0.11 -1.92 15.31 2.25 0.03 -1.88 16 23 C -0.01 -0.17 8.10 -39.58 -0.32 -0.49 16 24 H 0.05 0.40 8.14 -51.93 -0.42 -0.03 16 25 H 0.06 0.44 8.14 -51.93 -0.42 0.02 16 26 H 0.06 0.54 8.14 -51.93 -0.42 0.12 16 27 H 0.06 0.52 6.77 -51.93 -0.35 0.16 16 28 H 0.06 0.77 8.10 -51.93 -0.42 0.35 16 29 H 0.06 0.78 6.11 -51.93 -0.32 0.46 16 30 H 0.05 0.49 8.14 -51.93 -0.42 0.07 16 31 H 0.10 1.60 8.09 -51.93 -0.42 1.18 16 32 H 0.09 1.25 6.94 -51.93 -0.36 0.89 16 33 H 0.08 1.61 7.60 -51.93 -0.39 1.22 16 34 H 0.09 1.70 5.40 -51.93 -0.28 1.42 16 35 H 0.18 0.84 7.62 -52.49 -0.40 0.44 16 36 H 0.18 0.00 8.06 -52.49 -0.42 -0.42 16 37 H 0.18 1.07 7.40 -52.49 -0.39 0.68 16 38 H 0.19 2.62 6.96 -52.48 -0.37 2.25 16 LS Contribution 349.19 15.07 5.26 5.26 Total: -1.00 -43.31 349.19 -5.00 -48.31 By element: Atomic # 1 Polarization: 14.64 SS G_CDS: -5.81 Total: 8.82 kcal Atomic # 6 Polarization: 9.26 SS G_CDS: -1.22 Total: 8.04 kcal Atomic # 7 Polarization: -17.19 SS G_CDS: -0.25 Total: -17.45 kcal Atomic # 8 Polarization: -82.47 SS G_CDS: -2.55 Total: -85.02 kcal Atomic # 9 Polarization: -12.88 SS G_CDS: 0.18 Total: -12.71 kcal Atomic # 16 Polarization: 45.34 SS G_CDS: -0.61 Total: 44.73 kcal Total LS contribution 5.26 Total: 5.26 kcal Total: -43.31 -5.00 -48.31 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. REAL300007602066.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 256.139 kcal (2) G-P(sol) polarization free energy of solvation -43.311 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 212.829 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.999 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.310 kcal (6) G-S(sol) free energy of system = (1) + (5) 207.829 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.66 seconds