Wall clock time and date at job start Mon Jan 13 2020 22:10:07 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 N 1.46500 * 109.47249 * 2 1 4 4 S 1.65602 * 119.99544 * 264.99858 * 3 2 1 5 5 O 1.42106 * 106.39936 * 178.53986 * 4 3 2 6 6 O 1.42099 * 106.40428 * 311.45917 * 4 3 2 7 7 C 1.76197 * 107.21944 * 64.99933 * 4 3 2 8 8 C 1.38210 * 120.00155 * 270.26938 * 7 4 3 9 9 C 1.38257 * 119.99812 * 179.97438 * 8 7 4 10 10 C 1.38210 * 120.00463 * 359.97438 * 9 8 7 11 11 C 1.38262 * 119.99846 * 359.97438 * 10 9 8 12 Xx 1.80998 * 119.99739 * 179.97438 * 11 10 9 13 12 F 8.19639 * 56.71218 * 337.08340 * 2 1 3 14 13 F 1.60996 * 90.00194 * 314.99927 * 12 11 10 15 14 F 1.61004 * 89.99689 * 134.99803 * 12 11 10 16 15 F 1.60995 * 90.00071 * 44.99988 * 12 11 10 17 16 F 1.61004 * 89.99727 * 224.99950 * 12 11 10 18 17 C 1.38211 * 119.99596 * 359.81301 * 11 10 9 19 18 C 1.52999 * 109.46623 * 119.99553 * 2 1 3 20 19 C 1.52999 * 109.47451 * 304.99700 * 19 2 1 21 20 C 1.50704 * 109.47295 * 65.00435 * 19 2 1 22 21 O 1.21928 * 119.99615 * 359.97438 * 21 19 2 23 22 O 1.21924 * 120.00117 * 179.97438 * 21 19 2 24 23 H 1.09001 * 109.47002 * 60.00085 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00351 * 1 2 3 27 26 H 1.09000 * 109.47050 * 239.99649 * 2 1 3 28 27 H 0.97001 * 120.00272 * 84.99719 * 3 2 1 29 28 H 1.07997 * 119.99879 * 359.97438 * 8 7 4 30 29 H 1.08006 * 119.99379 * 179.97438 * 9 8 7 31 30 H 1.08001 * 120.00186 * 179.97438 * 10 9 8 32 31 H 1.08006 * 119.99284 * 180.02562 * 18 11 10 33 32 H 1.09000 * 109.46738 * 184.99930 * 19 2 1 34 33 H 1.08996 * 109.47443 * 300.00108 * 20 19 2 35 34 H 1.09000 * 109.46961 * 60.00367 * 20 19 2 36 35 H 1.09001 * 109.46954 * 180.02562 * 20 19 2 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 7 2.0184 1.3812 0.0000 4 16 2.4123 2.1201 -1.4288 5 8 2.8125 3.4432 -1.0992 6 8 3.2437 1.2098 -2.1354 7 6 0.9276 2.2682 -2.3660 8 6 0.5490 1.2543 -3.2256 9 6 -0.6163 1.3704 -3.9606 10 6 -1.4028 2.5000 -3.8354 11 6 -1.0245 3.5138 -2.9747 12 9 -2.9685 6.3108 -2.6679 13 9 -2.2057 5.0648 -4.4125 14 9 -1.9026 4.9219 -1.2100 15 9 -3.3695 4.0689 -2.7280 16 9 -0.7386 5.9179 -2.8946 17 6 0.1381 3.3958 -2.2367 18 6 2.0399 -0.7212 1.2493 19 6 1.4299 -0.0761 2.4953 20 6 1.6413 -2.1733 1.1890 21 8 1.0076 -2.5924 0.2354 22 8 1.9524 -2.9290 2.0939 23 1 -0.3633 0.5138 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5139 0.8900 26 1 1.8934 -0.5139 -0.8900 27 1 2.1111 1.8629 0.8368 28 1 1.1633 0.3715 -3.3231 29 1 -0.9119 0.5783 -4.6326 30 1 -2.3128 2.5908 -4.4099 31 1 0.4333 4.1876 -1.5640 32 1 3.1263 -0.6443 1.2952 33 1 1.7183 0.9742 2.5390 34 1 0.3436 -0.1530 2.4494 35 1 1.7936 -0.5896 3.3854 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300007715253.mol2 36 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 22:10:07 Heat of formation + Delta-G solvation = 201.076112 kcal Electronic energy + Delta-G solvation = -32647.160681 eV Core-core repulsion = 26975.671194 eV Total energy + Delta-G solvation = -5671.489487 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 9.49 seconds Orbital eigenvalues (eV) -43.49510 -43.44681 -42.87992 -42.63788 -42.52973 -40.45102 -38.35845 -37.52004 -36.16434 -35.85163 -32.62640 -32.41185 -31.93223 -31.31162 -28.37392 -24.54050 -24.38642 -23.49486 -21.12977 -19.79805 -18.52287 -18.12036 -17.23924 -16.81945 -16.78403 -15.76249 -15.24505 -14.94662 -14.64061 -14.51514 -14.32762 -14.26535 -14.18554 -13.90820 -13.40449 -13.38721 -13.33526 -13.21988 -13.11797 -12.98746 -12.96389 -12.67345 -12.58119 -12.45866 -12.37552 -12.33694 -12.28466 -12.17100 -12.16731 -11.67735 -11.56953 -11.49970 -11.39235 -11.09776 -11.07638 -10.67353 -10.42341 -10.27147 -10.10743 -10.01346 -9.39382 -7.73963 -7.61405 -7.14539 -4.15389 -3.80731 -2.51673 -0.51210 -0.12156 0.04174 2.11986 2.72852 3.25199 3.35579 3.46190 3.85721 3.91064 3.98690 4.39360 4.60771 4.78191 5.00275 5.03050 5.08271 5.25550 5.34431 5.60450 5.64648 5.73457 5.93047 6.02613 6.32213 6.35774 6.52257 6.77418 6.82263 6.87292 6.98743 7.13835 10.42449 10.79431 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.015349 B = 0.003823 C = 0.003676 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1823.818686 B = 7321.467423 C = 7614.887285 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.174 4.174 2 C 0.164 3.836 3 N -1.101 6.101 4 S 2.691 3.309 5 O -0.948 6.948 6 O -0.931 6.931 7 C -0.632 4.632 8 C 0.000 4.000 9 C -0.081 4.081 10 C -0.060 4.060 11 C 0.339 3.661 12 F -0.010 7.010 13 F -0.129 7.129 14 F -0.171 7.171 15 F -0.235 7.235 16 F -0.216 7.216 17 C -0.012 4.012 18 C -0.163 4.163 19 C -0.128 4.128 20 C 0.503 3.497 21 O -0.692 6.692 22 O -0.692 6.692 23 H 0.033 0.967 24 H 0.105 0.895 25 H 0.056 0.944 26 H 0.097 0.903 27 H 0.419 0.581 28 H 0.184 0.816 29 H 0.187 0.813 30 H 0.184 0.816 31 H 0.190 0.810 32 H 0.073 0.927 33 H 0.038 0.962 34 H 0.053 0.947 35 H 0.060 0.940 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.304 11.645 -11.524 16.713 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 -0.232 4.232 2 C 0.059 3.941 3 N -0.865 5.865 4 S 2.774 3.226 5 O -0.938 6.938 6 O -0.921 6.921 7 C -0.712 4.712 8 C -0.018 4.018 9 C -0.099 4.099 10 C -0.078 4.078 11 C 0.330 3.670 12 F -0.010 7.010 13 F -0.128 7.128 14 F -0.169 7.169 15 F -0.232 7.232 16 F -0.213 7.213 17 C -0.031 4.031 18 C -0.186 4.186 19 C -0.186 4.186 20 C 0.338 3.662 21 O -0.608 6.608 22 O -0.608 6.608 23 H 0.052 0.948 24 H 0.124 0.876 25 H 0.075 0.925 26 H 0.115 0.885 27 H 0.256 0.744 28 H 0.201 0.799 29 H 0.204 0.796 30 H 0.201 0.799 31 H 0.207 0.793 32 H 0.091 0.909 33 H 0.057 0.943 34 H 0.072 0.928 35 H 0.079 0.921 Dipole moment (debyes) X Y Z Total from point charges -2.653 11.428 -12.000 16.782 hybrid contribution -1.495 1.748 0.388 2.333 sum -4.148 13.177 -11.612 18.046 Atomic orbital electron populations 1.22521 0.95136 1.05524 1.00051 1.20831 0.94380 0.77192 1.01719 1.55739 1.83510 1.24469 1.22770 1.02494 0.73083 0.73562 0.73500 1.93634 1.79757 1.37161 1.83240 1.93666 1.60738 1.64404 1.73289 1.32161 1.23688 0.98173 1.17138 1.21734 0.94671 0.97125 0.88294 1.21697 0.92881 0.94492 1.00874 1.22155 1.02819 0.87412 0.95387 1.26744 0.78372 0.59686 1.02185 1.99967 1.75744 1.47856 1.77454 1.99956 1.43894 1.69906 1.99034 1.99917 1.80090 1.57807 1.79081 1.99926 1.71569 1.80131 1.71580 1.99927 1.68584 1.82157 1.70637 1.21331 0.88051 0.97267 0.96436 1.22578 1.00607 1.02571 0.92857 1.21581 1.00799 0.98056 0.98151 1.17963 0.79040 0.85099 0.84147 1.90575 1.50304 1.79126 1.40833 1.90655 1.65563 1.58887 1.45679 0.94751 0.87623 0.92509 0.88520 0.74366 0.79911 0.79639 0.79921 0.79259 0.90870 0.94309 0.92753 0.92132 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 198. 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 -0.17 -2.78 8.77 37.16 0.33 -2.45 16 2 C 0.16 2.78 2.33 -67.93 -0.16 2.62 16 3 N -1.10 -14.30 5.44 -4.89 -0.03 -14.32 16 4 S 2.69 32.30 5.72 -107.50 -0.61 31.68 16 5 O -0.95 -12.93 17.28 -57.17 -0.99 -13.92 16 6 O -0.93 -13.32 16.63 -57.17 -0.95 -14.27 16 7 C -0.63 -6.05 5.07 -39.58 -0.20 -6.25 16 8 C 0.00 0.00 8.56 -39.58 -0.34 -0.34 16 9 C -0.08 -0.40 10.05 -39.58 -0.40 -0.80 16 10 C -0.06 -0.42 8.62 -39.58 -0.34 -0.76 16 11 C 0.34 3.62 4.82 -39.58 -0.19 3.43 16 12 F -0.01 -0.18 16.66 2.25 0.04 -0.14 16 13 F -0.13 -1.82 15.31 2.25 0.03 -1.79 16 14 F -0.17 -2.79 15.31 2.25 0.03 -2.76 16 15 F -0.24 -3.67 15.32 2.25 0.03 -3.64 16 16 F -0.22 -3.48 15.31 2.25 0.03 -3.45 16 17 C -0.01 -0.13 8.10 -39.58 -0.32 -0.45 16 18 C -0.16 -3.48 2.78 -91.77 -0.25 -3.74 16 19 C -0.13 -2.36 8.49 37.16 0.32 -2.05 16 20 C 0.50 14.56 7.10 36.01 0.26 14.81 16 21 O -0.69 -20.96 14.86 -20.23 -0.30 -21.26 16 22 O -0.69 -22.97 17.83 -20.23 -0.36 -23.33 16 23 H 0.03 0.42 6.15 -51.93 -0.32 0.10 16 24 H 0.11 2.10 5.94 -51.93 -0.31 1.79 16 25 H 0.06 0.85 6.34 -51.93 -0.33 0.52 16 26 H 0.10 1.70 7.31 -51.93 -0.38 1.32 16 27 H 0.42 4.73 7.32 -34.47 -0.25 4.48 16 28 H 0.18 1.13 7.62 -52.49 -0.40 0.73 16 29 H 0.19 0.19 8.06 -52.48 -0.42 -0.23 16 30 H 0.18 0.96 7.40 -52.49 -0.39 0.57 16 31 H 0.19 1.95 6.96 -52.48 -0.37 1.59 16 32 H 0.07 1.53 8.14 -51.93 -0.42 1.10 16 33 H 0.04 0.55 6.73 -51.93 -0.35 0.20 16 34 H 0.05 0.99 6.34 -51.93 -0.33 0.66 16 35 H 0.06 1.19 8.09 -51.93 -0.42 0.77 16 LS Contribution 322.76 15.07 4.86 4.86 Total: -1.00 -40.49 322.76 -4.20 -44.69 By element: Atomic # 1 Polarization: 18.29 SS G_CDS: -4.69 Total: 13.60 kcal Atomic # 6 Polarization: 5.34 SS G_CDS: -1.31 Total: 4.03 kcal Atomic # 7 Polarization: -14.30 SS G_CDS: -0.03 Total: -14.32 kcal Atomic # 8 Polarization: -70.17 SS G_CDS: -2.60 Total: -72.77 kcal Atomic # 9 Polarization: -11.95 SS G_CDS: 0.18 Total: -11.77 kcal Atomic # 16 Polarization: 32.30 SS G_CDS: -0.61 Total: 31.68 kcal Total LS contribution 4.86 Total: 4.86 kcal Total: -40.49 -4.20 -44.69 kcal The number of atoms in the molecule is 35 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. REAL300007715253.mol2 36 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 245.762 kcal (2) G-P(sol) polarization free energy of solvation -40.490 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 205.272 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.196 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.685 kcal (6) G-S(sol) free energy of system = (1) + (5) 201.076 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.49 seconds