Wall clock time and date at job start Tue Jan 14 2020 11:44:23 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 O 2 2 C 1.21277 * 1 3 3 C 1.50700 * 120.00367 * 2 1 4 4 S 1.80993 * 109.46935 * 0.02562 * 3 2 1 5 5 C 1.76196 * 100.00102 * 179.97438 * 4 3 2 6 6 N 1.30184 * 125.68014 * 0.30726 * 5 4 3 7 7 N 1.40166 * 108.03963 * 180.02562 * 6 5 4 8 8 C 1.34911 * 107.40610 * 359.97438 * 7 6 5 9 9 O 1.21829 * 126.21123 * 180.02562 * 8 7 6 10 10 N 1.34788 * 107.57524 * 359.72844 * 8 7 6 11 11 N 1.34780 * 119.99751 * 179.72799 * 2 1 3 12 12 C 1.39924 * 120.00050 * 355.36221 * 11 2 1 13 13 C 1.38848 * 120.07069 * 35.33861 * 12 11 2 14 14 C 1.38131 * 119.93132 * 179.97438 * 13 12 11 15 15 C 1.38264 * 120.06716 * 0.02562 * 14 13 12 16 16 C 1.38298 * 120.14445 * 359.97398 * 15 14 13 17 Xx 1.80998 * 119.96584 * 179.97438 * 16 15 14 18 17 F 7.80807 * 98.77625 * 159.85866 * 2 1 3 19 18 F 1.60997 * 90.00103 * 315.00259 * 17 16 15 20 19 F 1.61004 * 89.99873 * 135.00017 * 17 16 15 21 20 F 1.61005 * 89.99949 * 45.00503 * 17 16 15 22 21 F 1.60998 * 90.00027 * 225.00244 * 17 16 15 23 22 C 1.38092 * 120.06935 * 359.74735 * 16 15 14 24 23 H 1.09000 * 109.47066 * 120.00072 * 3 2 1 25 24 H 1.08999 * 109.47579 * 240.00086 * 3 2 1 26 25 H 0.96995 * 126.30087 * 179.97438 * 7 6 5 27 26 H 0.97006 * 119.99884 * 175.35921 * 11 2 1 28 27 H 1.07997 * 120.03416 * 359.95859 * 13 12 11 29 28 H 1.07997 * 119.96672 * 180.02562 * 14 13 12 30 29 H 1.08003 * 119.92645 * 179.97438 * 15 14 13 31 30 H 1.07996 * 120.04008 * 179.97438 * 23 16 15 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2128 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 16 0.7903 2.6808 0.0008 5 6 1.9103 4.0409 0.0014 6 7 3.2093 3.9548 -0.0044 7 7 3.7306 5.2559 -0.0008 8 6 2.6857 6.1093 0.0066 9 8 2.7500 7.3259 0.0111 10 7 1.5576 5.3715 0.0017 11 7 1.8866 -1.1672 0.0055 12 6 1.1904 -2.3765 0.1093 13 6 -0.0519 -2.5181 -0.4945 14 6 -0.7365 -3.7133 -0.3907 15 6 -0.1860 -4.7680 0.3139 16 6 1.0512 -4.6302 0.9164 17 9 2.4041 -7.2447 2.6571 18 9 0.3466 -6.2740 2.5503 19 9 3.1872 -5.7534 1.1261 20 9 1.3552 -7.0186 0.6496 21 9 2.1786 -5.0088 3.0268 22 6 1.7431 -3.4398 0.8115 23 1 2.5930 1.3627 0.8900 24 1 2.5930 1.3628 -0.8900 25 1 4.6698 5.4983 -0.0033 26 1 2.8543 -1.1690 -0.0624 27 1 -0.4827 -1.6944 -1.0444 28 1 -1.7026 -3.8242 -0.8604 29 1 -0.7235 -5.7014 0.3940 30 1 2.7090 -3.3326 1.2825 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 REAL300024348476.mol2 31 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:44:23 Heat of formation + Delta-G solvation = 373.422722 kcal Electronic energy + Delta-G solvation = -28166.879882 eV Core-core repulsion = 22714.809753 eV Total energy + Delta-G solvation = -5452.070129 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 343.038 amu Computer time = 12.08 seconds Orbital eigenvalues (eV) -43.22637 -43.06415 -43.02798 -42.91973 -42.60619 -41.59126 -39.55329 -39.47119 -35.75994 -35.02371 -32.13123 -31.72586 -30.20009 -29.55122 -27.91246 -23.90510 -23.83169 -21.56105 -21.00726 -19.52127 -18.67132 -17.63561 -17.50294 -16.61905 -16.48516 -15.71334 -15.45038 -15.13139 -14.65627 -14.42928 -14.27305 -14.17751 -13.94006 -13.78710 -13.60089 -13.44535 -13.15458 -13.10988 -13.02640 -12.98180 -12.95890 -12.78048 -12.75366 -12.70140 -12.60596 -12.44331 -11.51347 -11.29987 -11.25355 -10.93972 -10.83324 -10.65501 -10.30613 -10.24008 -10.21764 -9.42671 -8.86357 -8.48869 -8.00927 -7.13935 -6.39681 -4.14617 -3.64061 -2.66041 -0.22488 -0.16181 1.48461 1.80711 2.27240 2.40602 2.63160 3.25632 3.52765 3.56129 3.67652 3.86509 4.01457 4.24928 4.49788 4.68653 4.82018 4.91941 5.03554 5.07328 5.15694 5.20484 5.31701 5.62819 6.40157 6.84975 7.28522 7.45233 8.00514 8.38439 9.84092 10.16595 Molecular weight = 343.04amu Principal moments of inertia in cm(-1) A = 0.025896 B = 0.002199 C = 0.002099 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1080.994283 B =12729.348551 C =13336.785071 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.489 6.489 2 C 0.544 3.456 3 C -0.156 4.156 4 S 0.067 5.933 5 C 0.198 3.802 6 N -0.396 5.396 7 N -0.583 5.583 8 C 0.580 3.420 9 O -0.644 6.644 10 N -0.649 5.649 11 N -0.666 5.666 12 C 0.215 3.785 13 C -0.106 4.106 14 C -0.038 4.038 15 C -0.126 4.126 16 C 0.390 3.610 17 F -0.140 7.140 18 F -0.161 7.161 19 F -0.173 7.173 20 F -0.170 7.170 21 F -0.160 7.160 22 C -0.151 4.151 23 H 0.127 0.873 24 H 0.127 0.873 25 H 0.404 0.596 26 H 0.426 0.574 27 H 0.183 0.817 28 H 0.185 0.815 29 H 0.179 0.821 30 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.396 -24.253 -3.682 24.922 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 O -0.361 6.361 2 C 0.332 3.668 3 C -0.308 4.308 4 S 0.292 5.708 5 C -0.195 4.195 6 N -0.240 5.240 7 N -0.333 5.333 8 C 0.273 3.727 9 O -0.527 6.527 10 N -0.423 5.423 11 N -0.313 5.313 12 C 0.118 3.882 13 C -0.125 4.125 14 C -0.056 4.056 15 C -0.145 4.145 16 C 0.383 3.617 17 F -0.140 7.140 18 F -0.159 7.159 19 F -0.171 7.171 20 F -0.168 7.168 21 F -0.158 7.158 22 C -0.171 4.171 23 H 0.145 0.855 24 H 0.145 0.855 25 H 0.245 0.755 26 H 0.265 0.735 27 H 0.200 0.800 28 H 0.202 0.798 29 H 0.197 0.803 30 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges -6.432 -23.604 -3.694 24.742 hybrid contribution 3.594 -0.712 0.858 3.763 sum -2.839 -24.316 -2.837 24.645 Atomic orbital electron populations 1.90762 1.13324 1.86415 1.45592 1.20316 0.88013 0.84129 0.74360 1.23519 1.04082 0.93612 1.09570 1.85653 1.02222 0.88486 1.94470 1.25836 0.93675 0.97957 1.01997 1.76821 1.08251 1.02026 1.36944 1.48607 1.09012 1.04184 1.71461 1.19500 0.82545 0.87836 0.82845 1.90720 1.85967 1.10491 1.65559 1.74381 1.24526 0.97654 1.45766 1.43637 1.11969 1.02665 1.73073 1.17177 0.92975 0.84421 0.93622 1.22075 0.93456 0.99325 0.97670 1.21341 1.00326 0.88270 0.95702 1.21841 0.92171 1.03624 0.96843 1.26229 0.86297 0.59958 0.89252 2.00000 1.40988 1.77996 1.95026 1.99922 1.24967 1.92963 1.98087 1.99920 1.45914 1.72653 1.98655 1.99919 1.58639 1.81683 1.76562 1.99921 1.72776 1.54474 1.88669 1.21279 1.06178 0.87559 1.02098 0.85492 0.85467 0.75477 0.73539 0.80043 0.79802 0.80344 0.79979 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 329. 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 O -0.49 -5.42 13.31 5.56 0.07 -5.34 16 2 C 0.54 4.72 7.69 -10.98 -0.08 4.64 16 3 C -0.16 -1.75 5.67 36.01 0.20 -1.54 16 4 S 0.07 1.17 21.45 -107.50 -2.31 -1.13 16 5 C 0.20 4.81 8.33 -88.19 -0.73 4.07 16 6 N -0.40 -9.34 11.98 30.72 0.37 -8.97 16 7 N -0.58 -14.96 7.39 27.70 0.20 -14.75 16 8 C 0.58 17.65 9.41 -86.79 -0.82 16.83 16 9 O -0.64 -21.40 18.06 5.07 0.09 -21.30 16 10 N -0.65 -19.11 11.63 -16.34 -0.19 -19.30 16 11 N -0.67 -3.28 5.34 -9.86 -0.05 -3.33 16 12 C 0.22 1.04 6.29 -83.69 -0.53 0.51 16 13 C -0.11 -0.41 8.70 -39.40 -0.34 -0.75 16 14 C -0.04 -0.07 10.04 -39.61 -0.40 -0.47 16 15 C -0.13 -0.53 8.62 -39.55 -0.34 -0.87 16 16 C 0.39 2.89 4.82 -39.61 -0.19 2.70 16 17 F -0.14 -2.47 16.66 2.25 0.04 -2.44 16 18 F -0.16 -2.22 15.31 2.25 0.03 -2.18 16 19 F -0.17 -2.40 15.30 2.25 0.03 -2.37 16 20 F -0.17 -2.29 15.31 2.25 0.03 -2.25 16 21 F -0.16 -2.30 15.32 2.25 0.03 -2.26 16 22 C -0.15 -0.84 8.54 -39.39 -0.34 -1.18 16 23 H 0.13 1.34 8.14 -51.92 -0.42 0.92 16 24 H 0.13 1.28 8.14 -51.92 -0.42 0.86 16 25 H 0.40 8.97 8.96 -182.55 -1.64 7.34 16 26 H 0.43 0.90 8.82 -40.82 -0.36 0.54 16 27 H 0.18 0.81 6.24 -52.49 -0.33 0.48 16 28 H 0.18 -0.28 8.06 -52.49 -0.42 -0.70 16 29 H 0.18 0.59 7.39 -52.48 -0.39 0.20 16 30 H 0.18 0.92 7.39 -52.49 -0.39 0.53 16 LS Contribution 308.31 15.07 4.65 4.65 Total: -1.00 -41.97 308.31 -4.92 -46.89 By element: Atomic # 1 Polarization: 14.54 SS G_CDS: -4.37 Total: 10.17 kcal Atomic # 6 Polarization: 27.50 SS G_CDS: -3.57 Total: 23.93 kcal Atomic # 7 Polarization: -46.68 SS G_CDS: 0.33 Total: -46.35 kcal Atomic # 8 Polarization: -26.81 SS G_CDS: 0.17 Total: -26.65 kcal Atomic # 9 Polarization: -11.68 SS G_CDS: 0.18 Total: -11.51 kcal Atomic # 16 Polarization: 1.17 SS G_CDS: -2.31 Total: -1.13 kcal Total LS contribution 4.65 Total: 4.65 kcal Total: -41.97 -4.92 -46.89 kcal The number of atoms in the molecule is 30 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. REAL300024348476.mol2 31 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 420.311 kcal (2) G-P(sol) polarization free energy of solvation -41.966 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 378.346 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.923 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.889 kcal (6) G-S(sol) free energy of system = (1) + (5) 373.423 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.08 seconds