Wall clock time and date at job start Mon Jan 13 2020 20:18:00 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 O 1.42905 * 1 3 3 C 1.42897 * 113.99742 * 2 1 4 4 C 1.52998 * 109.47084 * 179.97438 * 3 2 1 5 5 N 1.46497 * 109.47133 * 64.99910 * 4 3 2 6 6 C 1.46504 * 120.00250 * 85.00072 * 5 4 3 7 7 C 1.50703 * 109.46967 * 84.99842 * 6 5 4 8 8 O 1.21917 * 120.00036 * 0.02562 * 7 6 5 9 9 O 1.21922 * 119.99805 * 180.02562 * 7 6 5 10 10 S 1.65604 * 120.00123 * 265.00024 * 5 4 3 11 11 O 1.42104 * 106.40209 * 203.53863 * 10 5 4 12 12 O 1.42097 * 106.40288 * 336.45884 * 10 5 4 13 13 C 1.76198 * 107.21576 * 90.00038 * 10 5 4 14 14 C 1.38241 * 119.99796 * 270.27202 * 13 10 5 15 15 C 1.38238 * 119.99650 * 179.97438 * 14 13 10 16 16 C 1.38231 * 120.00165 * 359.97438 * 15 14 13 17 Xx 1.81004 * 119.99975 * 179.97438 * 16 15 14 18 17 F 6.94134 * 54.32915 * 217.28812 * 2 1 3 19 18 F 1.61000 * 90.00101 * 134.99308 * 17 16 15 20 19 F 1.61001 * 89.99591 * 314.99137 * 17 16 15 21 20 F 1.60996 * 89.99749 * 224.99438 * 17 16 15 22 21 F 1.60999 * 90.00252 * 44.99096 * 17 16 15 23 22 C 1.38228 * 120.00144 * 359.94450 * 16 15 14 24 23 C 1.38234 * 120.00288 * 90.00220 * 13 10 5 25 24 H 1.09001 * 109.47103 * 60.00503 * 1 2 3 26 25 H 1.09004 * 109.47054 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47187 * 300.00063 * 1 2 3 28 27 H 1.08997 * 109.47450 * 299.99752 * 3 2 1 29 28 H 1.09003 * 109.47048 * 59.99889 * 3 2 1 30 29 H 1.09000 * 109.47569 * 185.00181 * 4 3 2 31 30 H 1.09008 * 109.47275 * 304.99847 * 4 3 2 32 31 H 1.08998 * 109.46966 * 205.00231 * 6 5 4 33 32 H 1.09005 * 109.46741 * 325.00439 * 6 5 4 34 33 H 1.07990 * 120.00125 * 359.97438 * 14 13 10 35 34 H 1.07996 * 119.99356 * 179.97438 * 15 14 13 36 35 H 1.08003 * 120.00555 * 180.02562 * 23 16 15 37 36 H 1.08001 * 119.99945 * 0.20224 * 24 13 10 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 8 1.4291 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 6 3.5354 1.1847 0.0006 5 7 3.9767 0.5640 -1.2508 6 6 4.1828 1.3881 -2.4444 7 6 5.5701 1.9762 -2.4154 8 8 6.3174 1.7293 -1.4843 9 8 5.9450 2.6987 -3.3230 10 16 4.2425 -1.0692 -1.3164 11 8 5.1448 -1.2860 -2.3925 12 8 4.5072 -1.4865 0.0159 13 6 2.7214 -1.8269 -1.7822 14 6 1.8168 -2.2150 -0.8115 15 6 0.6233 -2.8089 -1.1770 16 6 0.3340 -3.0142 -2.5131 17 9 -2.6186 -4.4864 -3.4162 18 9 -1.4310 -2.6809 -4.1385 19 9 -1.0260 -4.9041 -1.8446 20 9 -0.4415 -4.7291 -4.0381 21 9 -2.0156 -2.8560 -1.9449 22 6 1.2378 -2.6246 -3.4837 23 6 2.4301 -2.0281 -3.1184 24 1 -0.3633 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.6886 1.8464 -0.8900 28 1 1.6885 1.8464 0.8900 29 1 3.9784 2.1766 0.0902 30 1 3.8508 0.5686 0.8428 31 1 4.0680 0.7716 -3.3359 32 1 3.4475 2.1926 -2.4618 33 1 2.0426 -2.0542 0.2322 34 1 -0.0832 -3.1124 -0.4187 35 1 1.0117 -2.7846 -4.5276 36 1 3.1363 -1.7239 -3.8768 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 REAL300007575434.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 20:18:00 Heat of formation + Delta-G solvation = 178.505272 kcal Electronic energy + Delta-G solvation = -35908.858595 eV Core-core repulsion = 29917.708170 eV Total energy + Delta-G solvation = -5991.150424 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 5.71 seconds Orbital eigenvalues (eV) -43.45671 -43.40313 -42.78545 -42.59630 -42.48668 -40.31275 -38.45478 -37.47851 -36.99419 -35.66545 -35.17856 -32.34333 -32.26775 -31.88667 -29.98720 -26.78502 -25.89909 -23.89600 -23.57105 -22.31077 -19.53475 -18.79830 -17.63875 -17.39486 -16.79292 -16.48749 -16.14329 -15.80123 -15.55238 -15.38768 -15.24645 -14.53607 -14.37322 -14.25064 -14.18644 -14.00077 -13.83515 -13.59494 -13.46346 -13.25564 -13.22073 -12.99331 -12.93899 -12.70299 -12.68085 -12.48857 -12.40983 -12.32999 -12.26124 -12.07614 -12.00620 -11.90193 -11.86733 -11.67361 -11.40172 -11.32957 -11.04755 -11.02059 -10.77908 -10.39777 -10.14345 -9.96650 -9.87048 -9.29195 -7.76504 -7.63429 -7.06321 -4.13351 -3.75405 -2.44784 -0.38888 0.16469 0.43153 2.27887 3.11187 3.38074 3.53281 3.62265 3.81432 3.93688 4.23480 4.59864 4.65837 4.67582 4.92054 4.93536 4.98051 4.99364 5.04887 5.16697 5.20327 5.29711 5.32389 5.36889 5.47956 5.53418 6.02160 6.02962 6.18974 6.45703 6.56117 6.77079 6.92447 10.42318 10.77952 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.015856 B = 0.003800 C = 0.003599 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1765.492026 B = 7366.890197 C = 7777.799155 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.022 3.978 2 O -0.402 6.402 3 C 0.035 3.965 4 C 0.124 3.876 5 N -0.951 5.951 6 C 0.052 3.948 7 C 0.483 3.517 8 O -0.681 6.681 9 O -0.696 6.696 10 S 2.696 3.304 11 O -0.932 6.932 12 O -0.945 6.945 13 C -0.668 4.668 14 C 0.077 3.923 15 C -0.148 4.148 16 C 0.413 3.587 17 F -0.019 7.019 18 F -0.221 7.221 19 F -0.238 7.238 20 F -0.185 7.185 21 F -0.128 7.128 22 C -0.141 4.141 23 C 0.035 3.965 24 H 0.044 0.956 25 H 0.082 0.918 26 H 0.048 0.952 27 H 0.059 0.941 28 H 0.066 0.934 29 H 0.109 0.891 30 H 0.100 0.900 31 H 0.079 0.921 32 H 0.078 0.922 33 H 0.196 0.804 34 H 0.183 0.817 35 H 0.185 0.815 36 H 0.189 0.811 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.539 -6.936 5.270 16.949 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 -0.075 4.075 2 O -0.322 6.322 3 C -0.043 4.043 4 C -0.002 4.002 5 N -0.791 5.791 6 C -0.075 4.075 7 C 0.317 3.683 8 O -0.596 6.596 9 O -0.611 6.611 10 S 2.779 3.221 11 O -0.923 6.923 12 O -0.935 6.935 13 C -0.747 4.747 14 C 0.059 3.941 15 C -0.167 4.167 16 C 0.406 3.594 17 F -0.019 7.019 18 F -0.219 7.219 19 F -0.235 7.235 20 F -0.183 7.183 21 F -0.127 7.127 22 C -0.159 4.159 23 C 0.017 3.983 24 H 0.063 0.937 25 H 0.101 0.899 26 H 0.067 0.933 27 H 0.078 0.922 28 H 0.084 0.916 29 H 0.127 0.873 30 H 0.118 0.882 31 H 0.097 0.903 32 H 0.096 0.904 33 H 0.213 0.787 34 H 0.200 0.800 35 H 0.202 0.798 36 H 0.206 0.794 Dipole moment (debyes) X Y Z Total from point charges -13.293 -7.363 5.412 16.131 hybrid contribution -2.788 -0.445 -0.722 2.914 sum -16.080 -7.808 4.690 18.481 Atomic orbital electron populations 1.22846 0.81028 1.02766 1.00831 1.87778 1.19992 1.28955 1.95512 1.23318 0.95191 0.84408 1.01359 1.21430 0.90203 1.02378 0.86199 1.56796 1.81859 1.22808 1.17619 1.22881 1.05303 0.95159 0.84142 1.18462 0.85244 0.80281 0.84334 1.90640 1.57385 1.69298 1.42295 1.90685 1.78434 1.47088 1.44938 1.02453 0.72891 0.72729 0.74073 1.93630 1.57762 1.84701 1.56158 1.93547 1.82556 1.81408 1.35960 1.32379 1.26911 1.14788 1.00602 1.21307 0.85270 0.85906 1.01657 1.22017 0.98909 1.02936 0.92793 1.27202 0.52843 0.88928 0.90394 1.99966 1.03452 1.99763 1.98695 1.99928 1.93197 1.99152 1.29592 1.99926 1.81656 1.45118 1.96802 1.99916 1.23249 1.98373 1.96767 1.99954 1.96765 1.61355 1.54603 1.21911 0.89808 1.00921 1.03308 1.21324 0.91180 0.90077 0.95752 0.93687 0.89943 0.93327 0.92235 0.91623 0.87282 0.88185 0.90290 0.90354 0.78743 0.80036 0.79807 0.79422 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 97. 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 0.02 0.15 10.25 101.05 1.04 1.19 16 2 O -0.40 -3.65 5.86 -35.23 -0.21 -3.86 16 3 C 0.03 0.34 6.28 37.16 0.23 0.58 16 4 C 0.12 1.73 6.05 -4.04 -0.02 1.70 16 5 N -0.95 -16.37 2.22 -115.66 -0.26 -16.63 16 6 C 0.05 1.06 5.91 -5.19 -0.03 1.03 16 7 C 0.48 14.24 8.12 36.01 0.29 14.53 16 8 O -0.68 -21.95 17.32 -20.22 -0.35 -22.30 16 9 O -0.70 -23.21 18.00 -20.23 -0.36 -23.58 16 10 S 2.70 44.12 5.50 -107.50 -0.59 43.53 16 11 O -0.93 -18.68 16.25 -57.17 -0.93 -19.61 16 12 O -0.94 -16.32 15.84 -57.17 -0.91 -17.23 16 13 C -0.67 -7.44 5.46 -39.58 -0.22 -7.66 16 14 C 0.08 0.70 5.94 -39.58 -0.24 0.46 16 15 C -0.15 -1.29 6.64 -39.58 -0.26 -1.56 16 16 C 0.41 4.51 4.82 -39.59 -0.19 4.32 16 17 F -0.02 -0.32 16.67 2.25 0.04 -0.28 16 18 F -0.22 -3.48 15.32 2.25 0.03 -3.44 16 19 F -0.24 -3.74 15.31 2.25 0.03 -3.70 16 20 F -0.18 -2.96 15.31 2.25 0.03 -2.93 16 21 F -0.13 -1.81 15.31 2.25 0.03 -1.77 16 22 C -0.14 -1.34 8.62 -39.59 -0.34 -1.68 16 23 C 0.04 0.34 9.52 -39.58 -0.38 -0.04 16 24 H 0.04 0.33 8.14 -51.93 -0.42 -0.09 16 25 H 0.08 0.50 5.72 -51.93 -0.30 0.21 16 26 H 0.05 0.29 8.14 -51.93 -0.42 -0.13 16 27 H 0.06 0.58 8.08 -51.93 -0.42 0.16 16 28 H 0.07 0.50 8.14 -51.93 -0.42 0.08 16 29 H 0.11 1.62 8.11 -51.93 -0.42 1.20 16 30 H 0.10 1.35 6.92 -51.92 -0.36 0.99 16 31 H 0.08 1.44 7.61 -51.93 -0.40 1.05 16 32 H 0.08 1.37 8.05 -51.93 -0.42 0.95 16 33 H 0.20 1.49 6.68 -52.49 -0.35 1.14 16 34 H 0.18 1.24 7.13 -52.49 -0.37 0.87 16 35 H 0.18 1.51 7.40 -52.48 -0.39 1.12 16 36 H 0.19 1.54 7.62 -52.49 -0.40 1.14 16 LS Contribution 334.26 15.07 5.04 5.04 Total: -1.00 -41.60 334.26 -3.60 -45.20 By element: Atomic # 1 Polarization: 13.77 SS G_CDS: -5.09 Total: 8.68 kcal Atomic # 6 Polarization: 13.00 SS G_CDS: -0.12 Total: 12.88 kcal Atomic # 7 Polarization: -16.37 SS G_CDS: -0.26 Total: -16.63 kcal Atomic # 8 Polarization: -83.82 SS G_CDS: -2.76 Total: -86.58 kcal Atomic # 9 Polarization: -12.30 SS G_CDS: 0.18 Total: -12.13 kcal Atomic # 16 Polarization: 44.12 SS G_CDS: -0.59 Total: 43.53 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -41.60 -3.60 -45.20 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. REAL300007575434.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 223.709 kcal (2) G-P(sol) polarization free energy of solvation -41.604 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 182.105 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.600 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.203 kcal (6) G-S(sol) free energy of system = (1) + (5) 178.505 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.71 seconds