Wall clock time and date at job start Fri Jan 17 2020 00:02:20 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 S 1.81395 * 1 3 3 C 1.76198 * 103.00038 * 2 1 4 4 C 1.38993 * 120.12675 * 0.02562 * 3 2 1 5 5 C 1.37880 * 120.15707 * 179.70019 * 4 3 2 6 6 C 1.39217 * 120.40889 * 0.55168 * 5 4 3 7 7 N 1.40026 * 119.87614 * 179.71961 * 6 5 4 8 8 C 1.46492 * 120.00031 * 359.72947 * 7 6 5 9 9 C 1.50704 * 109.47338 * 179.97438 * 8 7 6 10 10 C 1.37954 * 120.06185 * 260.02721 * 9 8 7 11 11 C 1.38386 * 120.12466 * 179.97438 * 10 9 8 12 12 C 1.38355 * 120.24114 * 359.97438 * 11 10 9 13 13 C 1.37993 * 120.12426 * 0.02562 * 12 11 10 14 14 C 1.39378 * 119.87473 * 359.97438 * 13 12 11 15 Xx 1.56996 * 120.11821 * 179.97438 * 14 13 12 16 15 O 1.41999 * 120.00187 * 0.02562 * 15 14 13 17 16 O 1.42001 * 119.99722 * 180.02562 * 15 14 13 18 17 C 1.38279 * 120.24385 * 359.44883 * 6 5 4 19 18 C 1.39934 * 119.83602 * 0.27119 * 18 6 5 20 19 C 1.46993 * 120.19564 * 179.97438 * 19 18 6 21 20 O 1.22369 * 120.00504 * 359.97438 * 20 19 18 22 21 O 1.22372 * 119.99394 * 180.02562 * 20 19 18 23 22 H 1.09000 * 109.47231 * 299.99751 * 1 2 3 24 23 H 1.09005 * 109.46991 * 60.00052 * 1 2 3 25 24 H 1.09004 * 109.47185 * 179.97438 * 1 2 3 26 25 H 1.08006 * 119.91572 * 359.97438 * 4 3 2 27 26 H 1.07999 * 119.78838 * 180.29555 * 5 4 3 28 27 H 0.97002 * 119.99727 * 179.72864 * 7 6 5 29 28 H 1.09001 * 109.47426 * 59.99867 * 8 7 6 30 29 H 1.08998 * 109.47139 * 299.99986 * 8 7 6 31 30 H 1.08001 * 119.93781 * 359.97438 * 10 9 8 32 31 H 1.07994 * 119.87854 * 180.27183 * 11 10 9 33 32 H 1.08006 * 119.93635 * 179.97438 * 12 11 10 34 33 H 1.08000 * 120.06208 * 180.02562 * 13 12 11 35 34 H 0.96696 * 113.99818 * 179.97438 * 16 15 14 36 35 H 0.96700 * 113.99797 * 180.02562 * 17 15 14 37 36 H 1.08000 * 120.08223 * 180.25212 * 18 6 5 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 16 1.8139 0.0000 0.0000 3 6 2.2103 1.7168 0.0000 4 6 1.1959 2.6670 0.0005 5 6 1.5053 4.0106 0.0068 6 6 2.8335 4.4279 0.0010 7 7 3.1350 5.7953 0.0015 8 6 2.0539 6.7838 0.0021 9 6 2.6418 8.1714 0.0032 10 6 2.7209 8.8875 1.1796 11 6 3.2610 10.1616 1.1822 12 6 3.7250 10.7241 0.0064 13 6 3.6508 10.0169 -1.1761 14 6 3.1078 8.7332 -1.1845 15 8 3.4950 8.4988 -3.7351 16 8 2.4658 6.6163 -2.5324 17 6 3.8560 3.4970 0.0005 18 6 3.5536 2.1307 0.0000 19 6 4.6344 1.1343 -0.0012 20 8 5.8026 1.4986 -0.0022 21 8 4.3657 -0.0595 -0.0021 22 1 -0.3634 0.5138 0.8900 23 1 -0.3633 0.5138 -0.8900 24 1 -0.3634 -1.0277 -0.0005 25 1 0.1628 2.3520 0.0005 26 1 0.7124 4.7438 0.0120 27 1 4.0598 6.0880 0.0015 28 1 1.4391 6.6494 0.8921 29 1 1.4389 6.6501 -0.8878 30 1 2.3605 8.4530 2.1004 31 1 3.3250 10.7169 2.1062 32 1 4.1452 11.7191 0.0140 33 1 4.0137 10.4568 -2.0933 34 1 3.3993 7.9253 -4.5078 35 1 2.4548 6.1976 -3.4040 36 1 4.8854 3.8236 0.0001 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 No. of singly occupied orbitals= 1 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) 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 REAL300018402513.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:02:20 Heat of formation + Delta-G solvation = 78.244237 kcal Electronic energy + Delta-G solvation = -23782.125978 eV Core-core repulsion = 19980.642635 eV Total energy + Delta-G solvation = -3801.483343 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 305.091 amu Computer time = 3.65 seconds Orbital eigenvalues (eV) -39.88082 -39.23302 -37.30240 -35.61294 -32.82953 -32.29805 -30.96748 -30.78266 -30.35830 -29.92619 -29.23031 -28.45531 -25.91268 -23.30882 -22.60117 -22.17030 -21.31286 -19.02397 -17.31482 -17.17821 -16.45703 -15.98764 -15.77237 -14.98586 -14.65625 -14.45540 -14.27414 -14.20752 -13.91083 -13.81829 -13.44043 -13.32067 -13.13713 -12.98182 -12.91042 -12.61989 -12.54099 -12.43528 -11.88595 -11.67252 -11.52384 -11.14359 -10.35304 -9.98851 -9.46685 -9.33281 -8.73982 -8.59219 -8.52581 -8.12888 -7.96280 -7.89895 -7.66117 -7.64989 -6.30988 -4.65142 -1.08839 0.68218 0.89574 1.44359 1.51935 1.80981 2.79830 3.03638 3.48353 3.73358 4.18252 4.33555 4.60165 4.74956 4.83258 4.85880 4.99557 5.03806 5.16080 5.18400 5.19329 5.35269 5.49910 5.53187 5.60891 5.70750 5.75476 5.81351 5.90090 5.95792 6.11208 6.13360 6.23904 6.28071 6.29998 6.56589 6.84405 7.13112 7.41501 8.77358 8.92957 9.99068 10.37743 Molecular weight = 305.09amu Principal moments of inertia in cm(-1) A = 0.019091 B = 0.003665 C = 0.003566 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1466.306422 B = 7637.064364 C = 7850.049714 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.255 4.255 2 S 0.177 5.823 3 C -0.105 4.105 4 C -0.106 4.106 5 C -0.140 4.140 6 C 0.215 3.785 7 N -0.611 5.611 8 C 0.157 3.843 9 C -0.118 4.118 10 C -0.081 4.081 11 C -0.135 4.135 12 C -0.082 4.082 13 C -0.126 4.126 14 C 0.273 3.727 15 O -0.791 6.791 16 O -0.775 6.775 17 C -0.109 4.109 18 C -0.079 4.079 19 C 0.517 3.483 20 O -0.664 6.664 21 O -0.649 6.649 22 H 0.080 0.920 23 H 0.080 0.920 24 H 0.105 0.895 25 H 0.132 0.868 26 H 0.131 0.869 27 H 0.409 0.591 28 H 0.084 0.916 29 H 0.131 0.869 30 H 0.149 0.851 31 H 0.141 0.859 32 H 0.147 0.853 33 H 0.157 0.843 34 H 0.301 0.699 35 H 0.296 0.704 36 H 0.144 0.856 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.500 10.964 9.683 18.607 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 -0.422 4.422 2 S 0.419 5.581 3 C -0.222 4.222 4 C -0.129 4.129 5 C -0.163 4.163 6 C 0.103 3.897 7 N -0.247 5.247 8 C 0.034 3.966 9 C -0.119 4.119 10 C -0.100 4.100 11 C -0.153 4.153 12 C -0.100 4.100 13 C -0.144 4.144 14 C 0.253 3.747 15 O -0.605 6.605 16 O -0.594 6.594 17 C -0.133 4.133 18 C -0.087 4.087 19 C 0.351 3.649 20 O -0.578 6.578 21 O -0.565 6.565 22 H 0.099 0.901 23 H 0.099 0.901 24 H 0.123 0.877 25 H 0.149 0.851 26 H 0.149 0.851 27 H 0.245 0.755 28 H 0.101 0.899 29 H 0.147 0.853 30 H 0.166 0.834 31 H 0.159 0.841 32 H 0.164 0.836 33 H 0.175 0.825 34 H 0.132 0.868 35 H 0.130 0.870 36 H 0.162 0.838 Dipole moment (debyes) X Y Z Total from point charges -10.645 10.549 10.716 18.424 hybrid contribution -0.876 0.896 -1.838 2.225 sum -11.522 11.445 8.878 18.509 Atomic orbital electron populations 1.24643 1.05895 1.06727 1.04910 1.87524 0.95188 0.99126 1.76292 1.22798 0.96569 0.99275 1.03530 1.21020 0.98171 0.92315 1.01432 1.20727 0.94353 0.95999 1.05210 1.18131 0.93998 0.83396 0.94130 1.45317 1.09814 1.02698 1.66877 1.20713 0.90322 0.82323 1.03279 1.20187 1.03799 0.98725 0.89154 1.21224 0.98960 0.94379 0.95402 1.21388 0.99364 0.95572 0.98990 1.21249 0.99017 0.99870 0.89871 1.21576 1.00369 0.92383 1.00031 1.29636 0.93684 0.83626 0.67765 1.93464 1.90804 1.47861 1.28385 1.93382 1.81354 1.56647 1.27987 1.21178 0.98996 0.91438 1.01700 1.22685 0.94835 0.96618 0.94596 1.16590 0.85331 0.85317 0.77631 1.90807 1.21776 1.84679 1.60576 1.90639 1.84622 1.19046 1.62239 0.90123 0.90058 0.87668 0.85072 0.85097 0.75482 0.89861 0.85286 0.83380 0.84120 0.83567 0.82520 0.86775 0.87041 0.83841 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 72. 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 -0.25 -2.89 9.15 101.05 0.92 -1.96 16 2 S 0.18 3.16 19.44 -107.50 -2.09 1.07 16 3 C -0.10 -2.02 6.16 -38.43 -0.24 -2.26 16 4 C -0.11 -1.63 9.35 -39.43 -0.37 -2.00 16 5 C -0.14 -2.10 9.29 -39.35 -0.37 -2.46 16 6 C 0.22 3.64 6.65 -83.73 -0.56 3.08 16 7 N -0.61 -9.10 4.96 -59.80 -0.30 -9.39 16 8 C 0.16 2.04 4.07 -5.20 -0.02 2.02 16 9 C -0.12 -1.47 5.28 -104.29 -0.55 -2.02 16 10 C -0.08 -0.68 9.66 -39.63 -0.38 -1.06 16 11 C -0.14 -0.98 10.04 -39.48 -0.40 -1.37 16 12 C -0.08 -0.70 10.03 -39.63 -0.40 -1.10 16 13 C -0.13 -1.67 9.75 -39.25 -0.38 -2.05 16 14 C 0.27 4.53 9.76 -38.72 -0.38 4.15 16 15 O -0.79 -21.19 17.25 -57.73 -1.00 -22.19 16 16 O -0.77 -18.54 13.35 -57.73 -0.77 -19.31 16 17 C -0.11 -2.25 9.43 -38.93 -0.37 -2.61 16 18 C -0.08 -1.86 5.89 -104.84 -0.62 -2.48 16 19 C 0.52 15.26 7.98 34.28 0.27 15.53 16 20 O -0.66 -21.72 17.24 -20.60 -0.36 -22.07 16 21 O -0.65 -19.81 14.64 -20.60 -0.30 -20.11 16 22 H 0.08 0.80 7.75 -51.92 -0.40 0.40 16 23 H 0.08 0.85 7.75 -51.92 -0.40 0.45 16 24 H 0.10 1.00 8.14 -51.92 -0.42 0.58 16 25 H 0.13 1.56 5.88 -52.48 -0.31 1.25 16 26 H 0.13 1.59 6.70 -52.49 -0.35 1.24 16 27 H 0.41 6.03 8.47 -40.82 -0.35 5.68 16 28 H 0.08 0.77 7.79 -51.93 -0.40 0.37 16 29 H 0.13 2.13 5.58 -51.93 -0.29 1.84 16 30 H 0.15 0.81 8.03 -52.49 -0.42 0.39 16 31 H 0.14 0.57 8.06 -52.49 -0.42 0.15 16 32 H 0.15 0.78 8.06 -52.48 -0.42 0.36 16 33 H 0.16 2.26 7.77 -52.49 -0.41 1.85 16 34 H 0.30 7.66 8.90 45.56 0.41 8.06 16 35 H 0.30 7.29 8.90 45.56 0.41 7.70 16 36 H 0.14 3.02 7.65 -52.49 -0.40 2.62 16 LS Contribution 324.83 15.07 4.90 4.90 Total: -1.00 -42.83 324.83 -7.93 -50.77 By element: Atomic # 1 Polarization: 37.13 SS G_CDS: -4.19 Total: 32.94 kcal Atomic # 6 Polarization: 7.23 SS G_CDS: -3.82 Total: 3.41 kcal Atomic # 7 Polarization: -9.10 SS G_CDS: -0.30 Total: -9.39 kcal Atomic # 8 Polarization: -81.26 SS G_CDS: -2.42 Total: -83.68 kcal Atomic # 16 Polarization: 3.16 SS G_CDS: -2.09 Total: 1.07 kcal Total LS contribution 4.90 Total: 4.90 kcal Total: -42.83 -7.93 -50.77 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. REAL300018402513.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 129.010 kcal (2) G-P(sol) polarization free energy of solvation -42.834 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 86.176 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.932 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.766 kcal (6) G-S(sol) free energy of system = (1) + (5) 78.244 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.65 seconds