Wall clock time and date at job start Thu Jan 16 2020 23:35:13 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 1.52996 * 1 3 3 N 1.46896 * 109.47265 * 2 1 4 4 C 1.46902 * 111.00400 * 84.99571 * 3 2 1 5 5 C 1.50702 * 109.47083 * 179.97438 * 4 3 2 6 6 C 1.37949 * 120.06163 * 259.99721 * 5 4 3 7 7 C 1.38394 * 120.11684 * 179.70263 * 6 5 4 8 8 C 1.38347 * 120.25067 * 0.27905 * 7 6 5 9 9 C 1.37995 * 120.11853 * 359.97438 * 8 7 6 10 10 C 1.39379 * 119.87584 * 0.02562 * 9 8 7 11 Xx 1.56995 * 120.11865 * 179.97438 * 10 9 8 12 11 O 1.42000 * 120.00491 * 0.02562 * 11 10 9 13 12 O 1.41999 * 120.00100 * 179.97438 * 11 10 9 14 13 C 1.50698 * 109.47340 * 239.99508 * 2 1 3 15 14 N 1.29463 * 124.69448 * 74.70172 * 14 2 1 16 15 C 1.30809 * 117.48578 * 179.76699 * 15 14 2 17 16 C 1.36963 * 113.90982 * 0.51214 * 16 15 14 18 17 C 1.46159 * 126.18996 * 179.73078 * 17 16 15 19 18 O 1.22475 * 120.00229 * 0.02562 * 18 17 16 20 19 O 1.22482 * 119.99953 * 180.02562 * 18 17 16 21 20 S 1.70927 * 124.69857 * 255.00112 * 14 2 1 22 21 H 1.09001 * 109.47078 * 60.00580 * 1 2 3 23 22 H 1.09000 * 109.47446 * 179.97438 * 1 2 3 24 23 H 1.08997 * 109.47358 * 300.00635 * 1 2 3 25 24 H 1.09008 * 109.47278 * 119.99717 * 2 1 3 26 25 H 1.00900 * 110.99643 * 321.03905 * 3 2 1 27 26 H 1.09006 * 109.46523 * 60.00440 * 4 3 2 28 27 H 1.08999 * 109.46875 * 300.00295 * 4 3 2 29 28 H 1.08002 * 119.94382 * 359.97438 * 6 5 4 30 29 H 1.08011 * 119.87385 * 180.25875 * 7 6 5 31 30 H 1.07992 * 119.94338 * 179.97438 * 8 7 6 32 31 H 1.07994 * 120.06424 * 180.02562 * 9 8 7 33 32 H 0.96693 * 114.00613 * 180.02562 * 12 11 10 34 33 H 0.96697 * 114.00151 * 180.02562 * 13 11 10 35 34 H 1.08000 * 123.04656 * 180.26708 * 16 15 14 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 1.5300 0.0000 0.0000 3 7 2.0196 1.3849 0.0000 4 6 2.0824 1.9212 1.3662 5 6 2.5885 3.3402 1.3261 6 6 3.9095 3.6112 1.6169 7 6 4.3769 4.9131 1.5745 8 6 3.5222 5.9501 1.2461 9 6 2.1976 5.6911 0.9584 10 6 1.7214 4.3818 0.9997 11 8 -0.6642 5.1430 0.3361 12 8 -0.2670 2.7458 0.7162 13 6 2.0323 -0.7105 -1.2304 14 7 2.0132 -0.2156 -2.4265 15 6 2.4910 -0.9555 -3.3937 16 6 2.9423 -2.1818 -2.9834 17 6 3.5206 -3.2183 -3.8364 18 8 3.6373 -3.0259 -5.0403 19 8 3.8885 -4.2792 -3.3472 20 16 2.6996 -2.2841 -1.2410 21 1 -0.3633 0.5137 -0.8900 22 1 -0.3634 -1.0276 -0.0005 23 1 -0.3634 0.5139 0.8899 24 1 1.8933 -0.5138 0.8901 25 1 1.4496 1.9700 -0.5923 26 1 2.7588 1.3114 1.9651 27 1 1.0870 1.9025 1.8099 28 1 4.5811 2.8054 1.8740 29 1 5.4129 5.1203 1.7988 30 1 3.8921 6.9642 1.2148 31 1 1.5313 6.5012 0.7018 32 1 -1.5704 4.8601 0.1526 33 1 -1.2057 2.6598 0.5008 34 1 2.5228 -0.6305 -4.4231 There are 53 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 53 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 REAL300018113895.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:35:13 Heat of formation + Delta-G solvation = 59.441256 kcal Electronic energy + Delta-G solvation = -22524.918875 eV Core-core repulsion = 18785.420403 eV Total energy + Delta-G solvation = -3739.498472 eV No. of doubly occupied orbitals = 53 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.086 amu Computer time = 1.27 seconds Orbital eigenvalues (eV) -40.23103 -38.93820 -37.14325 -36.43125 -33.19857 -32.31724 -32.12348 -31.51155 -31.40274 -29.89795 -28.40547 -25.74203 -24.96202 -23.19963 -22.05928 -21.71109 -20.14042 -17.91761 -17.20410 -16.82616 -16.34491 -15.63594 -15.37693 -15.07102 -14.81731 -14.53183 -14.05243 -13.99542 -13.78749 -13.66092 -13.50808 -13.10654 -12.96140 -12.87369 -12.67315 -12.34041 -12.15005 -11.92468 -11.62240 -11.20061 -10.53044 -10.28201 -10.07308 -9.95151 -9.87179 -9.08856 -8.86620 -8.47271 -8.29832 -7.85688 -7.81576 -7.68231 -7.54165 -5.28163 -2.11724 0.17652 0.29569 1.38689 2.17025 2.67349 2.73912 3.56837 3.62588 3.87335 4.12131 4.24021 4.29875 4.45793 4.66430 4.73425 5.00870 5.06816 5.14951 5.28710 5.34095 5.43537 5.49614 5.66075 5.69472 5.74116 5.84888 5.90040 6.06082 6.32649 6.39880 6.51808 6.91437 7.12444 7.31751 7.55236 7.67002 8.55809 10.25956 10.69137 Molecular weight = 294.09amu Principal moments of inertia in cm(-1) A = 0.020936 B = 0.003977 C = 0.003741 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1337.113194 B = 7038.389119 C = 7482.780053 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.166 4.166 2 C 0.178 3.822 3 N -0.659 5.659 4 C 0.092 3.908 5 C -0.062 4.062 6 C -0.066 4.066 7 C -0.109 4.109 8 C -0.080 4.080 9 C -0.112 4.112 10 C 0.318 3.682 11 O -0.698 6.698 12 O -0.638 6.638 13 C 0.007 3.993 14 N -0.460 5.460 15 C 0.042 3.958 16 C -0.241 4.241 17 C 0.551 3.449 18 O -0.670 6.670 19 O -0.680 6.680 20 S 0.146 5.854 21 H 0.066 0.934 22 H 0.059 0.941 23 H 0.070 0.930 24 H 0.089 0.911 25 H 0.363 0.637 26 H 0.086 0.914 27 H 0.087 0.913 28 H 0.166 0.834 29 H 0.155 0.845 30 H 0.163 0.837 31 H 0.170 0.830 32 H 0.328 0.672 33 H 0.331 0.669 34 H 0.175 0.825 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.652 20.800 19.425 28.468 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 -0.226 4.226 2 C 0.065 3.935 3 N -0.294 5.294 4 C -0.036 4.036 5 C -0.063 4.063 6 C -0.084 4.084 7 C -0.127 4.127 8 C -0.098 4.098 9 C -0.130 4.130 10 C 0.306 3.694 11 O -0.525 6.525 12 O -0.469 6.469 13 C -0.269 4.269 14 N -0.175 5.175 15 C -0.111 4.111 16 C -0.365 4.365 17 C 0.383 3.617 18 O -0.586 6.586 19 O -0.596 6.596 20 S 0.400 5.600 21 H 0.085 0.915 22 H 0.078 0.922 23 H 0.088 0.912 24 H 0.107 0.893 25 H 0.185 0.815 26 H 0.105 0.895 27 H 0.104 0.896 28 H 0.184 0.816 29 H 0.173 0.827 30 H 0.180 0.820 31 H 0.188 0.812 32 H 0.162 0.838 33 H 0.168 0.832 34 H 0.192 0.808 Dipole moment (debyes) X Y Z Total from point charges 1.542 20.383 20.166 28.715 hybrid contribution -3.165 0.359 -1.202 3.404 sum -1.623 20.742 18.964 28.152 Atomic orbital electron populations 1.22471 0.95154 1.01922 1.03041 1.19765 0.93262 0.88559 0.91949 1.60610 1.58101 1.02540 1.08105 1.21155 1.01539 0.87920 0.93010 1.20580 0.89788 0.97088 0.98796 1.21382 0.90187 0.98398 0.98483 1.21721 1.01557 0.92079 0.97311 1.21278 0.88184 1.01347 0.99016 1.21702 0.95055 0.95604 1.00599 1.28685 0.46886 0.91236 1.02586 1.93490 1.27275 1.36347 1.95363 1.93413 1.27105 1.33151 1.93277 1.26890 1.05947 0.97326 0.96687 1.65810 1.17570 1.35355 0.98721 1.22355 0.99634 0.89981 0.99179 1.29372 1.07567 1.03812 0.95725 1.15663 0.77978 0.82981 0.85034 1.90808 1.65796 1.84590 1.17420 1.90803 1.59785 1.29531 1.79462 1.83633 1.54833 1.13737 1.07765 0.91459 0.92223 0.91161 0.89341 0.81485 0.89538 0.89596 0.81641 0.82724 0.81999 0.81244 0.83813 0.83195 0.80758 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -2.31 8.09 37.16 0.30 -2.01 16 2 C 0.18 2.66 3.08 -68.87 -0.21 2.45 16 3 N -0.66 -9.19 6.01 -109.22 -0.66 -9.85 16 4 C 0.09 0.96 4.72 -4.97 -0.02 0.94 16 5 C -0.06 -0.54 5.42 -104.29 -0.57 -1.10 16 6 C -0.07 -0.36 9.66 -39.63 -0.38 -0.74 16 7 C -0.11 -0.37 10.04 -39.48 -0.40 -0.77 16 8 C -0.08 -0.30 10.03 -39.63 -0.40 -0.70 16 9 C -0.11 -0.80 9.75 -39.25 -0.38 -1.18 16 10 C 0.32 3.28 9.76 -38.72 -0.38 2.91 16 11 O -0.70 -11.67 17.25 -57.73 -1.00 -12.66 16 12 O -0.64 -9.01 9.89 -57.73 -0.57 -9.58 16 13 C 0.01 0.15 6.24 -13.28 -0.08 0.06 16 14 N -0.46 -10.17 10.46 -11.22 -0.12 -10.28 16 15 C 0.04 1.05 11.17 -18.45 -0.21 0.84 16 16 C -0.24 -6.66 6.51 -36.87 -0.24 -6.90 16 17 C 0.55 18.64 8.02 33.91 0.27 18.92 16 18 O -0.67 -24.25 17.77 -20.69 -0.37 -24.62 16 19 O -0.68 -24.50 17.87 -20.70 -0.37 -24.87 16 20 S 0.15 3.19 22.99 -107.50 -2.47 0.72 16 21 H 0.07 1.05 8.13 -51.93 -0.42 0.63 16 22 H 0.06 0.81 8.14 -51.93 -0.42 0.39 16 23 H 0.07 0.88 6.01 -51.93 -0.31 0.57 16 24 H 0.09 1.15 7.80 -51.92 -0.40 0.74 16 25 H 0.36 5.77 7.11 -39.29 -0.28 5.50 16 26 H 0.09 0.72 7.92 -51.93 -0.41 0.31 16 27 H 0.09 1.01 5.14 -51.93 -0.27 0.74 16 28 H 0.17 0.60 8.03 -52.49 -0.42 0.17 16 29 H 0.16 0.08 8.06 -52.48 -0.42 -0.34 16 30 H 0.16 0.08 8.06 -52.49 -0.42 -0.34 16 31 H 0.17 1.23 7.77 -52.49 -0.41 0.82 16 32 H 0.33 4.74 8.90 45.56 0.41 5.15 16 33 H 0.33 4.28 8.90 45.56 0.41 4.69 16 34 H 0.18 4.23 8.06 -52.49 -0.42 3.81 16 LS Contribution 312.74 15.07 4.71 4.71 Total: -1.00 -43.55 312.74 -7.34 -50.89 By element: Atomic # 1 Polarization: 26.65 SS G_CDS: -3.81 Total: 22.84 kcal Atomic # 6 Polarization: 15.40 SS G_CDS: -2.70 Total: 12.71 kcal Atomic # 7 Polarization: -19.36 SS G_CDS: -0.77 Total: -20.14 kcal Atomic # 8 Polarization: -69.44 SS G_CDS: -2.30 Total: -71.74 kcal Atomic # 16 Polarization: 3.19 SS G_CDS: -2.47 Total: 0.72 kcal Total LS contribution 4.71 Total: 4.71 kcal Total: -43.55 -7.34 -50.89 kcal The number of atoms in the molecule is 34 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. REAL300018113895.mol2 35 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 110.331 kcal (2) G-P(sol) polarization free energy of solvation -43.552 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 66.779 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.338 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.890 kcal (6) G-S(sol) free energy of system = (1) + (5) 59.441 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.27 seconds