Wall clock time and date at job start Thu Jan 16 2020 21:28:05 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 1.52996 * 109.47344 * 2 1 4 4 C 1.50695 * 109.47043 * 174.69541 * 3 2 1 5 5 O 1.21924 * 119.99693 * 110.00299 * 4 3 2 6 6 O 1.21923 * 120.00632 * 289.99784 * 4 3 2 7 7 N 1.46493 * 109.47107 * 294.70265 * 3 2 1 8 8 C 1.46508 * 119.99589 * 305.33796 * 7 3 2 9 9 C 1.52992 * 109.47217 * 87.40945 * 8 7 3 10 10 S 1.65596 * 120.00679 * 125.34150 * 7 3 2 11 11 O 1.42097 * 106.40652 * 203.53827 * 10 7 3 12 12 O 1.42107 * 106.39571 * 336.45624 * 10 7 3 13 13 C 1.76201 * 107.22063 * 89.99470 * 10 7 3 14 14 C 1.38217 * 119.99859 * 270.27988 * 13 10 7 15 15 C 1.38258 * 119.99741 * 179.97438 * 14 13 10 16 16 C 1.38213 * 119.99804 * 359.97438 * 15 14 13 17 17 C 1.38250 * 120.00421 * 359.97438 * 16 15 14 18 Xx 1.81000 * 120.00417 * 179.97438 * 17 16 15 19 18 F 9.83953 * 107.48197 * 325.44457 * 2 1 3 20 19 F 1.61003 * 89.99847 * 315.00238 * 18 17 16 21 20 F 1.60994 * 90.00261 * 134.99854 * 18 17 16 22 21 F 1.61000 * 89.99858 * 44.99817 * 18 17 16 23 22 F 1.60998 * 90.00102 * 225.00165 * 18 17 16 24 23 C 1.38214 * 120.00131 * 359.81667 * 17 16 15 25 24 H 1.09000 * 109.46717 * 59.99935 * 1 2 3 26 25 H 1.09009 * 109.46995 * 180.02562 * 1 2 3 27 26 H 1.08999 * 109.46865 * 299.99758 * 1 2 3 28 27 H 1.09000 * 109.46717 * 120.00065 * 2 1 3 29 28 H 1.09003 * 109.46831 * 239.99488 * 2 1 3 30 29 H 1.08998 * 109.46835 * 54.69784 * 3 2 1 31 30 H 1.09006 * 109.46860 * 207.40731 * 8 7 3 32 31 H 1.09001 * 109.47334 * 327.40119 * 8 7 3 33 32 H 1.08998 * 109.47406 * 174.71180 * 9 8 7 34 33 H 1.09004 * 109.47152 * 294.71108 * 9 8 7 35 34 H 1.09003 * 109.47165 * 54.71248 * 9 8 7 36 35 H 1.07998 * 120.00103 * 359.97375 * 14 13 10 37 36 H 1.08001 * 119.99661 * 179.97438 * 15 14 13 38 37 H 1.08002 * 119.99727 * 179.97438 * 16 15 14 39 38 H 1.07998 * 120.00730 * 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 2.0401 1.4424 0.0000 4 6 3.5413 1.4444 0.1314 5 8 4.2355 1.7756 -0.8146 6 8 4.0617 1.1149 1.1835 7 7 1.6587 2.0952 -1.2548 8 6 2.0275 1.4899 -2.5369 9 6 0.9473 0.4922 -2.9594 10 16 0.8108 3.5173 -1.2241 11 8 0.1315 3.6066 -2.4690 12 8 0.1439 3.5597 0.0301 13 6 1.9894 4.8270 -1.2053 14 6 2.4618 5.3144 -0.0013 15 6 3.3870 6.3417 0.0133 16 6 3.8398 6.8809 -1.1760 17 6 3.3681 6.3927 -2.3803 18 9 4.4859 7.7293 -5.3232 19 9 3.7778 8.5809 -3.3352 20 9 4.1434 5.6176 -4.5405 21 9 5.4708 7.0593 -3.3815 22 9 2.4503 7.1393 -4.4942 23 6 2.4464 5.3628 -2.3952 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0278 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.8933 -0.5139 0.8900 28 1 1.8933 -0.5139 -0.8900 29 1 1.6013 1.9829 0.8387 30 1 2.1184 2.2691 -3.2938 31 1 2.9806 0.9713 -2.4331 32 1 1.1735 0.1118 -3.9555 33 1 0.9209 -0.3362 -2.2514 34 1 -0.0223 0.9902 -2.9722 35 1 2.1083 4.8928 0.9280 36 1 3.7558 6.7228 0.9542 37 1 4.5622 7.6837 -1.1645 38 1 2.0782 4.9810 -3.3359 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 REAL300017635151.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 21:28:05 Heat of formation + Delta-G solvation = 209.740177 kcal Electronic energy + Delta-G solvation = -35848.546543 eV Core-core repulsion = 30021.895139 eV Total energy + Delta-G solvation = -5826.651404 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 15.54 seconds Orbital eigenvalues (eV) -43.22783 -43.18699 -42.60618 -42.39967 -42.24897 -40.10904 -38.41028 -37.35945 -35.97644 -35.77656 -32.72543 -32.30457 -31.94585 -31.62215 -30.15716 -25.92823 -24.10151 -23.22535 -22.69249 -21.07829 -19.31639 -18.31939 -17.84011 -17.60480 -16.67160 -16.50664 -15.51581 -15.01013 -14.77659 -14.47916 -14.33470 -14.09360 -14.04368 -13.92855 -13.63333 -13.48063 -13.27719 -13.18580 -13.11750 -12.98098 -12.87679 -12.84324 -12.71147 -12.53181 -12.32205 -12.15951 -12.13550 -12.11325 -12.06512 -11.94005 -11.90864 -11.80046 -11.53508 -11.36213 -11.33842 -11.14130 -10.83884 -10.71835 -10.39028 -10.22295 -10.07920 -9.98736 -9.76139 -9.17676 -7.84373 -7.72882 -7.05686 -3.89085 -3.55766 -2.23976 -0.18398 0.18984 0.35216 2.43100 2.97427 3.54739 3.63664 3.73156 4.15604 4.20252 4.28376 4.61993 4.85446 4.88081 5.07045 5.26545 5.30112 5.31089 5.56868 5.60078 5.63416 5.65923 5.72705 5.77486 5.90857 6.07530 6.24459 6.31978 6.39867 6.46813 6.50323 6.65454 6.74036 6.91960 7.06377 10.29444 10.67776 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.014011 B = 0.004235 C = 0.004079 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1997.948940 B = 6610.201128 C = 6863.081324 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.157 4.157 2 C -0.113 4.113 3 C 0.071 3.929 4 C 0.486 3.514 5 O -0.679 6.679 6 O -0.691 6.691 7 N -0.947 5.947 8 C 0.122 3.878 9 C -0.181 4.181 10 S 2.681 3.319 11 O -0.945 6.945 12 O -0.941 6.941 13 C -0.624 4.624 14 C 0.002 3.998 15 C -0.082 4.082 16 C -0.063 4.063 17 C 0.345 3.655 18 F -0.019 7.019 19 F -0.247 7.247 20 F -0.207 7.207 21 F -0.177 7.177 22 F -0.124 7.124 23 C -0.010 4.010 24 H 0.052 0.948 25 H 0.050 0.950 26 H 0.055 0.945 27 H 0.077 0.923 28 H 0.070 0.930 29 H 0.095 0.905 30 H 0.068 0.932 31 H 0.107 0.893 32 H 0.062 0.938 33 H 0.070 0.930 34 H 0.057 0.943 35 H 0.178 0.822 36 H 0.183 0.817 37 H 0.184 0.816 38 H 0.187 0.813 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.274 5.922 0.050 9.380 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 -0.214 4.214 2 C -0.153 4.153 3 C -0.036 4.036 4 C 0.319 3.681 5 O -0.594 6.594 6 O -0.606 6.606 7 N -0.787 5.787 8 C -0.003 4.003 9 C -0.240 4.240 10 S 2.765 3.235 11 O -0.935 6.935 12 O -0.931 6.931 13 C -0.703 4.703 14 C -0.016 4.016 15 C -0.100 4.100 16 C -0.081 4.081 17 C 0.337 3.663 18 F -0.019 7.019 19 F -0.243 7.243 20 F -0.204 7.204 21 F -0.175 7.175 22 F -0.123 7.123 23 C -0.028 4.028 24 H 0.071 0.929 25 H 0.069 0.931 26 H 0.074 0.926 27 H 0.096 0.904 28 H 0.088 0.912 29 H 0.113 0.887 30 H 0.087 0.913 31 H 0.125 0.875 32 H 0.081 0.919 33 H 0.089 0.911 34 H 0.076 0.924 35 H 0.195 0.805 36 H 0.200 0.800 37 H 0.201 0.799 38 H 0.204 0.796 Dipole moment (debyes) X Y Z Total from point charges -7.692 6.075 0.108 9.803 hybrid contribution 0.968 0.925 -1.220 1.811 sum -6.724 7.000 -1.112 9.770 Atomic orbital electron populations 1.21957 0.96493 1.01051 1.01927 1.21638 0.94910 0.95761 1.02965 1.22673 1.03782 0.94272 0.82883 1.18417 0.85926 0.78044 0.85680 1.90633 1.64344 1.59171 1.45215 1.90693 1.74821 1.59915 1.35163 1.57021 1.73371 1.35064 1.13275 1.21294 1.00155 0.96948 0.81869 1.22587 0.99459 1.00401 1.01534 1.02781 0.73916 0.72730 0.74051 1.93603 1.69936 1.86235 1.43690 1.93601 1.70188 1.86273 1.43056 1.32300 1.22114 1.21279 0.94630 1.21588 0.90367 0.91372 0.98283 1.21624 0.96874 0.96189 0.95305 1.22051 0.99435 1.01112 0.85463 1.26758 0.95580 0.93122 0.50889 1.99965 1.94208 1.86744 1.20988 1.99924 1.77624 1.64482 1.82312 1.99927 1.68955 1.55181 1.96351 1.99917 1.91657 1.88207 1.37749 1.99955 1.98195 1.25902 1.88264 1.21332 0.90975 0.89955 1.00581 0.92882 0.93050 0.92555 0.90441 0.91170 0.88681 0.91314 0.87467 0.91868 0.91132 0.92445 0.80499 0.79958 0.79867 0.79619 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 231. 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 -0.16 -2.31 8.97 37.16 0.33 -1.98 16 2 C -0.11 -2.04 4.84 -26.73 -0.13 -2.17 16 3 C 0.07 1.47 2.54 -69.09 -0.18 1.30 16 4 C 0.49 13.19 7.20 36.00 0.26 13.45 16 5 O -0.68 -19.79 15.40 -20.23 -0.31 -20.10 16 6 O -0.69 -21.46 18.00 -20.23 -0.36 -21.83 16 7 N -0.95 -17.08 2.00 -108.54 -0.22 -17.30 16 8 C 0.12 2.09 4.94 -4.04 -0.02 2.07 16 9 C -0.18 -2.57 8.57 37.15 0.32 -2.25 16 10 S 2.68 43.15 5.64 -107.50 -0.61 42.54 16 11 O -0.94 -15.75 16.09 -57.17 -0.92 -16.67 16 12 O -0.94 -15.70 15.81 -57.17 -0.90 -16.61 16 13 C -0.62 -9.04 5.97 -39.58 -0.24 -9.27 16 14 C 0.00 0.03 9.52 -39.58 -0.38 -0.35 16 15 C -0.08 -0.77 10.05 -39.58 -0.40 -1.16 16 16 C -0.06 -0.71 8.62 -39.59 -0.34 -1.05 16 17 C 0.34 5.14 4.82 -39.59 -0.19 4.95 16 18 F -0.02 -0.38 16.66 2.25 0.04 -0.34 16 19 F -0.25 -4.43 15.31 2.25 0.03 -4.40 16 20 F -0.21 -4.14 15.31 2.25 0.03 -4.11 16 21 F -0.18 -3.37 15.32 2.25 0.03 -3.33 16 22 F -0.12 -2.24 15.31 2.25 0.03 -2.21 16 23 C -0.01 -0.14 8.10 -39.58 -0.32 -0.47 16 24 H 0.05 0.76 5.76 -51.93 -0.30 0.46 16 25 H 0.05 0.64 8.14 -51.92 -0.42 0.22 16 26 H 0.06 0.82 8.14 -51.93 -0.42 0.39 16 27 H 0.08 1.45 8.14 -51.93 -0.42 1.03 16 28 H 0.07 1.23 5.63 -51.93 -0.29 0.94 16 29 H 0.10 1.87 6.84 -51.93 -0.36 1.52 16 30 H 0.07 1.07 7.70 -51.93 -0.40 0.67 16 31 H 0.11 2.11 6.38 -51.93 -0.33 1.78 16 32 H 0.06 0.77 8.14 -51.93 -0.42 0.35 16 33 H 0.07 0.98 4.46 -51.93 -0.23 0.75 16 34 H 0.06 0.80 7.57 -51.93 -0.39 0.40 16 35 H 0.18 1.83 7.62 -52.49 -0.40 1.43 16 36 H 0.18 0.89 8.06 -52.49 -0.42 0.47 16 37 H 0.18 1.70 7.40 -52.49 -0.39 1.31 16 38 H 0.19 2.66 6.96 -52.49 -0.37 2.30 16 LS Contribution 341.93 15.07 5.15 5.15 Total: -1.00 -37.25 341.93 -4.84 -42.09 By element: Atomic # 1 Polarization: 19.59 SS G_CDS: -5.57 Total: 14.02 kcal Atomic # 6 Polarization: 4.35 SS G_CDS: -1.28 Total: 3.07 kcal Atomic # 7 Polarization: -17.08 SS G_CDS: -0.22 Total: -17.30 kcal Atomic # 8 Polarization: -72.71 SS G_CDS: -2.50 Total: -75.21 kcal Atomic # 9 Polarization: -14.56 SS G_CDS: 0.18 Total: -14.38 kcal Atomic # 16 Polarization: 43.15 SS G_CDS: -0.61 Total: 42.54 kcal Total LS contribution 5.15 Total: 5.15 kcal Total: -37.25 -4.84 -42.09 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. REAL300017635151.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 251.834 kcal (2) G-P(sol) polarization free energy of solvation -37.252 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 214.582 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.842 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.094 kcal (6) G-S(sol) free energy of system = (1) + (5) 209.740 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.54 seconds