Wall clock time and date at job start Wed Jan 15 2020 11:43:21 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 H 1.08994 * 109.47510 * 305.00071 * 3 2 1 5 5 N 1.46505 * 109.47119 * 65.00050 * 3 2 1 6 6 S 1.65602 * 120.00069 * 215.00042 * 5 3 2 7 7 O 1.42096 * 106.40509 * 178.54011 * 6 5 3 8 8 O 1.42105 * 106.39781 * 311.45817 * 6 5 3 9 9 C 1.76203 * 107.21797 * 64.99465 * 6 5 3 10 10 C 1.38212 * 120.00193 * 270.27485 * 9 6 5 11 11 C 1.38252 * 119.99835 * 180.02562 * 10 9 6 12 12 C 1.38217 * 120.00244 * 359.97096 * 11 10 9 13 13 C 1.38252 * 119.99800 * 359.97438 * 12 11 10 14 Xx 1.81006 * 120.00200 * 179.97438 * 13 12 11 15 14 F 8.25772 * 29.38154 * 23.85484 * 2 1 3 16 15 F 1.60999 * 89.99959 * 315.00149 * 14 13 12 17 16 F 1.61003 * 89.99981 * 134.99835 * 14 13 12 18 17 F 1.61010 * 89.99613 * 45.00020 * 14 13 12 19 18 F 1.60997 * 90.00176 * 225.00163 * 14 13 12 20 19 C 1.38217 * 120.00360 * 359.81122 * 13 12 11 21 20 C 1.50695 * 109.47112 * 184.99734 * 3 2 1 22 21 O 1.21922 * 120.00344 * 89.99959 * 21 3 2 23 22 O 1.21932 * 120.00337 * 270.00116 * 21 3 2 24 23 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 27 26 H 1.09001 * 109.46998 * 119.99705 * 2 1 3 28 27 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 29 28 H 0.97003 * 120.00196 * 34.99768 * 5 3 2 30 29 H 1.08001 * 119.99645 * 359.97438 * 10 9 6 31 30 H 1.08000 * 119.99925 * 179.97438 * 11 10 9 32 31 H 1.07995 * 120.00126 * 179.97438 * 12 11 10 33 32 H 1.07996 * 120.00324 * 180.02562 * 20 13 12 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 1 1.6055 1.9815 -0.8417 5 7 1.6525 2.0975 1.2519 6 16 1.2558 3.7053 1.2568 7 8 0.8987 4.0263 2.5942 8 8 2.2877 4.3753 0.5457 9 6 -0.2090 3.8840 0.2940 10 6 -0.1184 4.1157 -1.0656 11 6 -1.2678 4.2565 -1.8209 12 6 -2.5074 4.1650 -1.2166 13 6 -2.5981 3.9321 0.1432 14 9 -5.6655 3.7053 1.6385 15 9 -4.7131 5.1130 0.1222 16 9 -3.7298 2.5129 1.7473 17 9 -4.7365 2.8692 -0.2637 18 9 -3.7065 4.7568 2.1331 19 6 -1.4491 3.7870 0.8976 20 6 3.5419 1.4443 -0.1238 21 8 4.0628 1.4756 -1.2257 22 8 4.2363 1.4143 0.8781 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.8934 -0.5138 0.8900 27 1 1.8934 -0.5138 -0.8900 28 1 1.6282 1.5894 2.0778 29 1 0.8503 4.1875 -1.5377 30 1 -1.1969 4.4379 -2.8832 31 1 -3.4052 4.2754 -1.8066 32 1 -1.5199 3.6047 1.9597 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. 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 REAL300010790666.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:43:21 Heat of formation + Delta-G solvation = 199.415780 kcal Electronic energy + Delta-G solvation = -30735.109805 eV Core-core repulsion = 25219.085939 eV Total energy + Delta-G solvation = -5516.023866 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 12.97 seconds Orbital eigenvalues (eV) -43.13728 -42.99758 -42.90861 -42.81271 -42.56682 -40.48054 -37.97632 -37.19792 -35.86167 -35.04261 -32.62788 -32.40907 -31.96066 -31.42245 -26.19845 -24.41410 -23.50324 -21.49782 -19.67254 -18.72829 -18.14803 -17.55815 -16.77939 -16.71717 -15.74420 -15.25398 -14.70802 -14.63150 -14.54342 -14.17912 -13.96205 -13.91308 -13.52291 -13.37265 -13.32803 -13.24074 -13.15113 -13.05333 -12.89728 -12.81606 -12.62000 -12.58699 -12.47281 -12.33934 -12.16124 -12.05879 -12.04380 -11.92683 -11.55306 -11.50217 -11.13512 -10.75194 -10.65361 -10.64664 -10.53988 -10.39426 -10.11988 -9.92291 -7.79746 -7.65531 -7.07360 -4.06345 -3.56719 -2.64743 -0.51887 -0.17790 0.23854 2.10338 2.99732 3.19287 3.40843 3.65366 3.85103 3.90274 3.99499 4.55204 4.60448 4.78250 4.84651 4.99289 5.06282 5.32335 5.35919 5.44711 5.60703 5.77422 5.96885 6.12627 6.23837 6.41170 6.55679 6.62469 7.32381 10.39188 10.74796 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.017998 B = 0.004543 C = 0.004413 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1555.380680 B = 6161.743819 C = 6343.662022 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C -0.116 4.116 3 C 0.082 3.918 4 H 0.074 0.926 5 N -1.072 6.072 6 S 2.686 3.314 7 O -0.948 6.948 8 O -0.917 6.917 9 C -0.626 4.626 10 C -0.005 4.005 11 C -0.078 4.078 12 C -0.064 4.064 13 C 0.352 3.648 14 F -0.134 7.134 15 F -0.180 7.180 16 F -0.159 7.159 17 F -0.175 7.175 18 F -0.158 7.158 19 C -0.014 4.014 20 C 0.490 3.510 21 O -0.691 6.691 22 O -0.679 6.679 23 H 0.048 0.952 24 H 0.054 0.946 25 H 0.051 0.949 26 H 0.071 0.929 27 H 0.077 0.923 28 H 0.422 0.578 29 H 0.187 0.813 30 H 0.188 0.812 31 H 0.190 0.810 32 H 0.196 0.804 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.167 4.181 -4.571 14.552 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 -0.210 4.210 2 C -0.155 4.155 3 C -0.027 4.027 4 H 0.092 0.908 5 N -0.836 5.836 6 S 2.765 3.235 7 O -0.938 6.938 8 O -0.907 6.907 9 C -0.704 4.704 10 C -0.023 4.023 11 C -0.096 4.096 12 C -0.082 4.082 13 C 0.345 3.655 14 F -0.134 7.134 15 F -0.178 7.178 16 F -0.157 7.157 17 F -0.173 7.173 18 F -0.157 7.157 19 C -0.032 4.032 20 C 0.323 3.677 21 O -0.606 6.606 22 O -0.593 6.593 23 H 0.067 0.933 24 H 0.073 0.927 25 H 0.070 0.930 26 H 0.090 0.910 27 H 0.096 0.904 28 H 0.258 0.742 29 H 0.204 0.796 30 H 0.205 0.795 31 H 0.207 0.793 32 H 0.213 0.787 Dipole moment (debyes) X Y Z Total from point charges -12.319 4.962 -4.423 13.998 hybrid contribution -2.488 -0.569 0.539 2.609 sum -14.807 4.394 -3.884 15.926 Atomic orbital electron populations 1.21851 0.96481 1.01507 1.01175 1.21567 0.94641 0.95843 1.03428 1.22621 1.03958 0.93796 0.82352 0.90764 1.55045 1.81432 1.29544 1.17626 1.02845 0.73236 0.73814 0.73556 1.93614 1.83950 1.82976 1.33254 1.93705 1.49948 1.72520 1.74491 1.32579 1.14104 1.14044 1.09676 1.21842 1.02369 0.86790 0.91317 1.21731 0.86060 0.99734 1.02100 1.22204 1.01499 0.95050 0.89441 1.26870 0.44212 1.10738 0.83653 2.00000 1.99620 1.17645 1.96168 1.99921 1.97055 1.23619 1.97244 1.99921 1.91166 1.26443 1.98213 1.99919 1.96836 1.42281 1.78258 1.99922 1.91999 1.35018 1.88727 1.21493 0.83985 0.92608 1.05161 1.18310 0.85760 0.76988 0.86645 1.90677 1.74638 1.62572 1.32709 1.90649 1.64243 1.61205 1.43204 0.93258 0.92703 0.92971 0.91019 0.90392 0.74211 0.79594 0.79467 0.79300 0.78709 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 346. 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 -0.15 -1.88 9.80 37.16 0.36 -1.52 16 2 C -0.12 -1.90 5.51 -26.73 -0.15 -2.05 16 3 C 0.08 1.60 2.63 -69.08 -0.18 1.42 16 4 H 0.07 1.25 7.21 -51.93 -0.37 0.87 16 5 N -1.07 -18.12 4.59 -5.88 -0.03 -18.15 16 6 S 2.69 41.34 5.65 -107.50 -0.61 40.74 16 7 O -0.95 -15.64 17.28 -57.17 -0.99 -16.63 16 8 O -0.92 -17.57 17.05 -57.17 -0.97 -18.54 16 9 C -0.63 -6.73 5.82 -39.58 -0.23 -6.96 16 10 C 0.00 -0.04 8.88 -39.59 -0.35 -0.39 16 11 C -0.08 -0.38 10.05 -39.58 -0.40 -0.77 16 12 C -0.06 -0.44 8.62 -39.58 -0.34 -0.78 16 13 C 0.35 3.83 4.82 -39.58 -0.19 3.64 16 14 F -0.13 -2.61 16.66 2.25 0.04 -2.57 16 15 F -0.18 -2.83 15.32 2.25 0.03 -2.79 16 16 F -0.16 -2.65 15.30 2.25 0.03 -2.62 16 17 F -0.17 -2.73 15.31 2.25 0.03 -2.70 16 18 F -0.16 -2.68 15.32 2.25 0.03 -2.65 16 19 C -0.01 -0.15 8.10 -39.58 -0.32 -0.47 16 20 C 0.49 14.11 7.23 36.00 0.26 14.37 16 21 O -0.69 -22.31 18.00 -20.23 -0.36 -22.67 16 22 O -0.68 -21.83 17.59 -20.24 -0.36 -22.19 16 23 H 0.05 0.54 8.14 -51.93 -0.42 0.11 16 24 H 0.05 0.61 8.14 -51.93 -0.42 0.19 16 25 H 0.05 0.59 7.75 -51.93 -0.40 0.19 16 26 H 0.07 1.20 8.14 -51.93 -0.42 0.77 16 27 H 0.08 1.33 8.14 -51.93 -0.42 0.90 16 28 H 0.42 6.42 8.84 -34.47 -0.30 6.12 16 29 H 0.19 1.39 7.62 -52.49 -0.40 0.99 16 30 H 0.19 0.12 8.06 -52.49 -0.42 -0.30 16 31 H 0.19 0.95 7.40 -52.49 -0.39 0.56 16 32 H 0.20 2.10 6.96 -52.49 -0.37 1.74 16 LS Contribution 315.93 15.07 4.76 4.76 Total: -1.00 -43.12 315.93 -4.27 -47.39 By element: Atomic # 1 Polarization: 16.49 SS G_CDS: -4.35 Total: 12.15 kcal Atomic # 6 Polarization: 8.02 SS G_CDS: -1.54 Total: 6.48 kcal Atomic # 7 Polarization: -18.12 SS G_CDS: -0.03 Total: -18.15 kcal Atomic # 8 Polarization: -77.35 SS G_CDS: -2.68 Total: -80.03 kcal Atomic # 9 Polarization: -13.51 SS G_CDS: 0.18 Total: -13.33 kcal Atomic # 16 Polarization: 41.34 SS G_CDS: -0.61 Total: 40.74 kcal Total LS contribution 4.76 Total: 4.76 kcal Total: -43.12 -4.27 -47.39 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. REAL300010790666.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 246.801 kcal (2) G-P(sol) polarization free energy of solvation -43.118 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 203.683 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.267 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.385 kcal (6) G-S(sol) free energy of system = (1) + (5) 199.416 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.98 seconds