Wall clock time and date at job start Mon Jan 13 2020 21:51:56 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 1.21927 * 1 3 3 O 1.21918 * 120.00011 * 2 1 4 4 C 1.50701 * 119.99956 * 179.72895 * 2 1 3 5 5 H 1.09000 * 109.58818 * 177.94424 * 4 2 1 6 6 C 1.53184 * 109.58597 * 298.23080 * 4 2 1 7 7 C 1.53043 * 109.31334 * 174.42492 * 6 4 2 8 8 C 1.53043 * 109.53736 * 298.62972 * 7 6 4 9 9 C 1.53193 * 109.30877 * 61.36655 * 8 7 6 10 10 N 1.46933 * 109.58486 * 57.66324 * 4 2 1 11 11 S 1.65596 * 120.65689 * 6.53187 * 10 4 2 12 12 O 1.42103 * 106.40199 * 21.22767 * 11 10 4 13 13 O 1.42090 * 106.40309 * 154.15223 * 11 10 4 14 14 C 1.76204 * 107.21749 * 267.69362 * 11 10 4 15 15 C 1.38241 * 119.99645 * 287.16684 * 14 11 10 16 16 C 1.38228 * 119.99742 * 180.02562 * 15 14 11 17 17 C 1.38233 * 120.00270 * 359.97438 * 16 15 14 18 Xx 1.81004 * 120.00250 * 179.97438 * 17 16 15 19 18 F 8.77334 * 22.75460 * 185.59764 * 2 1 3 20 19 F 1.61004 * 89.99783 * 135.00242 * 18 17 16 21 20 F 1.61003 * 89.99714 * 315.00247 * 18 17 16 22 21 F 1.61002 * 90.00211 * 225.00184 * 18 17 16 23 22 F 1.61002 * 89.99789 * 45.00184 * 18 17 16 24 23 C 1.38241 * 119.99979 * 359.95955 * 17 16 15 25 24 C 1.38227 * 120.00065 * 106.89254 * 14 11 10 26 25 H 1.09004 * 109.49863 * 294.37445 * 6 4 2 27 26 H 1.08999 * 109.50336 * 54.47358 * 6 4 2 28 27 H 1.08997 * 109.46206 * 58.65012 * 7 6 4 29 28 H 1.08999 * 109.46090 * 178.61443 * 7 6 4 30 29 H 1.09000 * 109.50040 * 181.31856 * 8 7 6 31 30 H 1.09003 * 109.49817 * 301.41601 * 8 7 6 32 31 H 1.08991 * 109.58877 * 65.15215 * 9 8 7 33 32 H 1.09000 * 109.58582 * 185.58175 * 9 8 7 34 33 H 1.07999 * 119.99855 * 359.97359 * 15 14 11 35 34 H 1.08002 * 119.99662 * 179.97438 * 16 15 14 36 35 H 1.07993 * 119.99977 * 180.02562 * 24 17 16 37 36 H 1.08001 * 119.99972 * 0.20471 * 25 14 11 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9728 -1.3051 0.0062 5 1 3.0442 -1.1086 -0.0316 6 6 1.6383 -2.0851 1.2814 7 6 2.2953 -3.4659 1.2172 8 6 1.7426 -4.2403 0.0184 9 6 2.0783 -3.4847 -1.2712 10 7 1.5778 -2.1074 -1.1597 11 16 0.5829 -1.4744 -2.3224 12 8 0.6804 -0.0614 -2.2080 13 8 0.8697 -2.1787 -3.5227 14 6 -1.0699 -1.8963 -1.8806 15 6 -1.5121 -3.1985 -2.0218 16 6 -2.8088 -3.5294 -1.6758 17 6 -3.6633 -2.5583 -1.1881 18 9 -6.8712 -3.3772 -0.3310 19 9 -5.2155 -2.1427 0.6246 20 9 -5.5073 -3.8402 -2.0960 21 9 -5.8992 -1.6787 -1.4971 22 9 -4.8237 -4.3042 0.0257 23 6 -3.2207 -1.2564 -1.0457 24 6 -1.9226 -0.9265 -1.3876 25 1 2.0150 -1.5430 2.1488 26 1 0.5576 -2.2000 1.3648 27 1 3.3737 -3.3503 1.1089 28 1 2.0792 -4.0138 2.1343 29 1 2.1935 -5.2322 -0.0132 30 1 0.6609 -4.3349 0.1137 31 1 3.1586 -3.4681 -1.4144 32 1 1.6028 -3.9788 -2.1185 33 1 -0.8446 -3.9570 -2.4033 34 1 -3.1543 -4.5466 -1.7865 35 1 -3.8881 -0.4979 -0.6643 36 1 -1.5767 0.0906 -1.2763 RHF calculation, no. of doubly occupied orbitals= 66 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300007686192.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 21:51:56 Heat of formation + Delta-G solvation = 213.072901 kcal Electronic energy + Delta-G solvation = -35283.082450 eV Core-core repulsion = 29483.887042 eV Total energy + Delta-G solvation = -5799.195408 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 38.60 seconds Orbital eigenvalues (eV) -42.88507 -42.75233 -42.64966 -42.56613 -42.27660 -39.95782 -38.83661 -37.36537 -36.11683 -35.42693 -32.55047 -32.25189 -31.92727 -31.56638 -30.71810 -24.56996 -23.58549 -23.40758 -23.20569 -20.29675 -19.35919 -18.89614 -17.70269 -16.67379 -16.34133 -15.58585 -15.34669 -15.13956 -14.57029 -14.42625 -14.38593 -14.15798 -14.07944 -14.04096 -13.65548 -13.51007 -13.27067 -13.10190 -13.04398 -12.98058 -12.89940 -12.75562 -12.64237 -12.55199 -12.42521 -12.26707 -12.12290 -12.09120 -11.85746 -11.79952 -11.62608 -11.36080 -11.07915 -11.00315 -10.82879 -10.72496 -10.67858 -10.41163 -10.31208 -10.15519 -9.89446 -9.82598 -8.72758 -7.87870 -7.70443 -7.36266 -3.80885 -3.32063 -2.26631 -0.11786 0.49961 0.64309 2.59425 3.14032 3.64387 3.88193 3.97608 4.11933 4.49293 4.65507 4.80766 4.90281 4.91898 4.95363 5.07297 5.20257 5.29520 5.33331 5.39027 5.57156 5.58913 5.69924 5.85618 5.87414 5.97352 6.08533 6.12441 6.25462 6.28677 6.33196 6.59578 6.74456 7.00030 10.33307 10.60604 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.014173 B = 0.004173 C = 0.004054 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1975.093718 B = 6708.610241 C = 6904.561351 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.696 6.696 2 C 0.507 3.493 3 O -0.660 6.660 4 C 0.080 3.920 5 H 0.076 0.924 6 C -0.116 4.116 7 C -0.117 4.117 8 C -0.135 4.135 9 C 0.115 3.885 10 N -0.969 5.969 11 S 2.690 3.310 12 O -0.893 6.893 13 O -0.966 6.966 14 C -0.657 4.657 15 C 0.024 3.976 16 C -0.150 4.150 17 C 0.413 3.587 18 F -0.150 7.150 19 F -0.155 7.155 20 F -0.180 7.180 21 F -0.168 7.168 22 F -0.174 7.174 23 C -0.141 4.141 24 C 0.098 3.902 25 H 0.068 0.932 26 H 0.070 0.930 27 H 0.061 0.939 28 H 0.059 0.941 29 H 0.071 0.929 30 H 0.065 0.935 31 H 0.075 0.925 32 H 0.083 0.917 33 H 0.178 0.822 34 H 0.185 0.815 35 H 0.188 0.812 36 H 0.220 0.780 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.882 -10.616 -2.907 11.167 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 -0.615 6.615 2 C 0.340 3.660 3 O -0.571 6.571 4 C -0.028 4.028 5 H 0.094 0.906 6 C -0.155 4.155 7 C -0.155 4.155 8 C -0.174 4.174 9 C -0.011 4.011 10 N -0.810 5.810 11 S 2.775 3.225 12 O -0.882 6.882 13 O -0.956 6.956 14 C -0.737 4.737 15 C 0.005 3.995 16 C -0.168 4.168 17 C 0.407 3.593 18 F -0.150 7.150 19 F -0.153 7.153 20 F -0.178 7.178 21 F -0.166 7.166 22 F -0.173 7.173 23 C -0.159 4.159 24 C 0.080 3.920 25 H 0.087 0.913 26 H 0.089 0.911 27 H 0.080 0.920 28 H 0.078 0.922 29 H 0.090 0.910 30 H 0.083 0.917 31 H 0.093 0.907 32 H 0.102 0.898 33 H 0.195 0.805 34 H 0.202 0.798 35 H 0.205 0.795 36 H 0.236 0.764 Dipole moment (debyes) X Y Z Total from point charges 1.945 -9.739 -3.637 10.577 hybrid contribution -1.740 -1.264 1.065 2.400 sum 0.206 -11.003 -2.572 11.302 Atomic orbital electron populations 1.90384 1.17391 1.89673 1.64058 1.17841 0.86354 0.85406 0.76380 1.90675 1.73663 1.32770 1.59959 1.23022 1.01365 0.95172 0.83222 0.90641 1.21694 1.01524 0.94761 0.97526 1.21501 1.00183 0.96402 0.97390 1.21933 1.01588 0.98510 0.95372 1.21496 1.00542 0.81154 0.97866 1.57606 1.61213 1.22305 1.39837 1.02609 0.72610 0.74613 0.72696 1.93761 1.83929 1.26102 1.84456 1.93568 1.83573 1.75940 1.42561 1.32138 1.28489 1.00495 1.12596 1.21132 0.90087 0.95585 0.92671 1.21819 0.89583 1.02975 1.02436 1.27639 0.40359 0.91801 0.99467 2.00000 1.87576 1.97294 1.30120 1.99922 1.81316 1.98275 1.35832 1.99920 1.98293 1.98696 1.20895 1.99921 1.95858 1.79725 1.41101 1.99919 1.74053 1.85729 1.57556 1.22361 0.96236 0.93569 1.03776 1.22092 0.83391 1.03161 0.83372 0.91330 0.91121 0.92008 0.92197 0.91016 0.91652 0.90679 0.89836 0.80486 0.79761 0.79501 0.76383 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 819. 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 -0.70 -17.90 11.48 -27.83 -0.32 -18.22 16 2 C 0.51 13.34 4.19 36.01 0.15 13.49 16 3 O -0.66 -20.70 17.88 -25.61 -0.46 -21.16 16 4 C 0.08 1.58 3.33 -68.75 -0.23 1.35 16 5 H 0.08 1.50 8.12 -51.93 -0.42 1.07 16 6 C -0.12 -1.91 5.33 -26.61 -0.14 -2.05 16 7 C -0.12 -1.41 5.88 -26.69 -0.16 -1.57 16 8 C -0.14 -1.39 6.08 -26.61 -0.16 -1.55 16 9 C 0.12 1.36 6.36 -3.69 -0.02 1.33 16 10 N -0.97 -15.98 3.30 -107.67 -0.36 -16.33 16 11 S 2.69 47.21 5.04 -107.50 -0.54 46.66 16 12 O -0.89 -20.44 12.61 -69.50 -0.88 -21.31 16 13 O -0.97 -16.32 16.61 -57.17 -0.95 -17.27 16 14 C -0.66 -9.57 5.65 -39.58 -0.22 -9.80 16 15 C 0.02 0.26 9.57 -39.58 -0.38 -0.12 16 16 C -0.15 -1.70 8.62 -39.59 -0.34 -2.04 16 17 C 0.41 5.93 4.82 -39.58 -0.19 5.74 16 18 F -0.15 -3.24 16.66 2.25 0.04 -3.21 16 19 F -0.15 -3.00 15.31 2.25 0.03 -2.97 16 20 F -0.18 -3.28 15.32 2.25 0.03 -3.25 16 21 F -0.17 -3.16 15.32 2.25 0.03 -3.13 16 22 F -0.17 -3.22 15.31 2.25 0.03 -3.18 16 23 C -0.14 -1.96 8.62 -39.58 -0.34 -2.31 16 24 C 0.10 1.49 7.84 -39.59 -0.31 1.18 16 25 H 0.07 1.14 8.14 -51.93 -0.42 0.72 16 26 H 0.07 1.22 8.00 -51.93 -0.42 0.81 16 27 H 0.06 0.71 8.14 -51.93 -0.42 0.29 16 28 H 0.06 0.64 8.14 -51.93 -0.42 0.22 16 29 H 0.07 0.56 8.14 -51.93 -0.42 0.13 16 30 H 0.06 0.66 8.14 -51.93 -0.42 0.23 16 31 H 0.07 0.81 8.14 -51.93 -0.42 0.39 16 32 H 0.08 0.80 7.20 -51.93 -0.37 0.42 16 33 H 0.18 1.26 8.05 -52.49 -0.42 0.84 16 34 H 0.19 1.69 7.40 -52.49 -0.39 1.31 16 35 H 0.19 2.37 7.40 -52.49 -0.39 1.98 16 36 H 0.22 3.85 5.70 -52.49 -0.30 3.55 16 LS Contribution 321.87 15.07 4.85 4.85 Total: -1.00 -36.85 321.87 -6.07 -42.92 By element: Atomic # 1 Polarization: 17.19 SS G_CDS: -5.25 Total: 11.95 kcal Atomic # 6 Polarization: 6.00 SS G_CDS: -2.35 Total: 3.65 kcal Atomic # 7 Polarization: -15.98 SS G_CDS: -0.36 Total: -16.33 kcal Atomic # 8 Polarization: -75.36 SS G_CDS: -2.60 Total: -77.97 kcal Atomic # 9 Polarization: -15.91 SS G_CDS: 0.18 Total: -15.73 kcal Atomic # 16 Polarization: 47.21 SS G_CDS: -0.54 Total: 46.66 kcal Total LS contribution 4.85 Total: 4.85 kcal Total: -36.85 -6.07 -42.92 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. REAL300007686192.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 255.988 kcal (2) G-P(sol) polarization free energy of solvation -36.846 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 219.143 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.070 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.915 kcal (6) G-S(sol) free energy of system = (1) + (5) 213.073 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 38.60 seconds