Wall clock time and date at job start Fri Jan 17 2020 01:25:32 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 1.28508 * 124.59313 * 255.00016 * 14 2 1 16 15 C 1.33701 * 115.86504 * 179.97438 * 15 14 2 17 16 C 1.46821 * 123.29654 * 180.02562 * 16 15 14 18 17 O 1.22402 * 120.00559 * 0.02562 * 17 16 15 19 18 O 1.22402 * 119.99769 * 180.02562 * 17 16 15 20 19 C 1.36463 * 113.39629 * 0.02562 * 16 15 14 21 20 S 1.70728 * 124.58905 * 74.69868 * 14 2 1 22 21 H 1.09000 * 109.47446 * 179.97438 * 1 2 3 23 22 H 1.08997 * 109.47358 * 300.00635 * 1 2 3 24 23 H 1.09001 * 109.47078 * 60.00580 * 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 1.08004 * 125.64263 * 179.97438 * 20 16 15 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 2.5337 -1.8937 -1.2360 15 6 2.9243 -2.3560 -2.4282 16 6 3.5175 -3.6849 -2.6225 17 8 3.6752 -4.4308 -1.6648 18 8 3.8543 -4.0470 -3.7421 19 6 2.7174 -1.4716 -3.4466 20 16 2.0058 -0.0553 -2.8067 21 1 -0.3634 -1.0276 -0.0005 22 1 -0.3634 0.5139 0.8899 23 1 -0.3633 0.5137 -0.8900 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 2.9593 -1.6404 -4.4856 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 REAL300018664044.mol2 35 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 01:25:32 Heat of formation + Delta-G solvation = 60.897846 kcal Electronic energy + Delta-G solvation = -22631.812486 eV Core-core repulsion = 18892.377176 eV Total energy + Delta-G solvation = -3739.435310 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 = 1.20 seconds Orbital eigenvalues (eV) -40.26334 -38.99377 -37.18354 -36.11807 -33.22256 -32.20921 -32.16481 -31.55063 -31.43789 -29.98561 -28.47409 -25.77535 -24.64606 -23.22591 -22.46814 -21.67188 -20.09397 -18.20286 -17.33209 -16.48204 -16.37056 -15.72823 -15.44899 -15.04947 -14.90398 -14.52781 -14.11159 -14.03865 -13.83573 -13.69869 -13.57217 -12.92632 -12.85905 -12.79810 -12.51322 -12.26956 -12.14598 -11.86049 -11.65266 -11.20581 -10.97276 -10.32898 -10.11462 -9.98780 -9.90631 -9.01202 -8.85279 -8.76588 -8.39037 -7.80250 -7.66907 -7.51562 -7.35988 -5.32546 -2.16035 0.14141 0.26594 1.51793 2.14604 2.58034 2.63623 3.44379 3.57794 3.83195 4.04670 4.20067 4.26250 4.28446 4.63021 4.79970 5.04448 5.11087 5.23309 5.30422 5.39789 5.44925 5.49209 5.64897 5.71143 5.81902 5.90667 6.06289 6.08154 6.23086 6.26470 6.46267 6.80828 7.20514 7.21952 7.47701 7.62028 8.61153 10.41091 10.91707 Molecular weight = 294.09amu Principal moments of inertia in cm(-1) A = 0.021015 B = 0.004178 C = 0.003904 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1332.057884 B = 6699.897418 C = 7170.093268 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.168 4.168 2 C 0.171 3.829 3 N -0.669 5.669 4 C 0.095 3.905 5 C -0.063 4.063 6 C -0.065 4.065 7 C -0.109 4.109 8 C -0.080 4.080 9 C -0.112 4.112 10 C 0.317 3.683 11 O -0.698 6.698 12 O -0.640 6.640 13 C 0.024 3.976 14 N -0.420 5.420 15 C 0.016 3.984 16 C 0.552 3.448 17 O -0.665 6.665 18 O -0.683 6.683 19 C -0.258 4.258 20 S 0.127 5.873 21 H 0.065 0.935 22 H 0.073 0.927 23 H 0.061 0.939 24 H 0.103 0.897 25 H 0.355 0.645 26 H 0.090 0.910 27 H 0.090 0.910 28 H 0.167 0.833 29 H 0.156 0.844 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 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.773 26.725 11.301 29.071 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 -0.227 4.227 2 C 0.058 3.942 3 N -0.303 5.303 4 C -0.033 4.033 5 C -0.064 4.064 6 C -0.083 4.083 7 C -0.126 4.126 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 -0.471 6.471 13 C -0.256 4.256 14 N -0.136 5.136 15 C -0.118 4.118 16 C 0.383 3.617 17 O -0.579 6.579 18 O -0.599 6.599 19 C -0.398 4.398 20 S 0.382 5.618 21 H 0.084 0.916 22 H 0.092 0.908 23 H 0.080 0.920 24 H 0.120 0.880 25 H 0.176 0.824 26 H 0.109 0.891 27 H 0.107 0.893 28 H 0.185 0.815 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 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges 0.183 27.039 11.611 29.427 hybrid contribution -2.789 -0.749 -0.579 2.945 sum -2.606 26.290 11.032 28.629 Atomic orbital electron populations 1.22509 0.95043 1.02396 1.02799 1.19739 0.93051 0.87632 0.93773 1.60650 1.57776 1.02703 1.09155 1.21115 1.01897 0.87841 0.92420 1.20598 0.89800 0.97076 0.98884 1.21422 0.90194 0.98460 0.98232 1.21735 1.01609 0.92053 0.97227 1.21288 0.88169 1.01349 0.98962 1.21703 0.95050 0.95558 1.00676 1.28705 0.46678 0.91242 1.02805 1.93492 1.27300 1.36352 1.95320 1.93416 1.27103 1.33233 1.93369 1.26873 1.05325 0.95207 0.98231 1.66977 1.09733 1.09625 1.27232 1.24140 1.00210 1.02436 0.85044 1.15881 0.77993 0.81416 0.86362 1.90762 1.64091 1.55986 1.47054 1.90771 1.61409 1.77695 1.29998 1.27007 1.09503 0.97343 1.05907 1.82120 1.57217 1.19041 1.03469 0.91640 0.90836 0.92012 0.87953 0.82414 0.89140 0.89328 0.81522 0.82676 0.81974 0.81226 0.83798 0.83158 0.80707 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 -2.37 8.09 37.16 0.30 -2.07 16 2 C 0.17 2.72 3.09 -68.87 -0.21 2.50 16 3 N -0.67 -8.92 5.83 -109.22 -0.64 -9.56 16 4 C 0.10 1.00 4.72 -4.97 -0.02 0.97 16 5 C -0.06 -0.52 5.42 -104.29 -0.57 -1.09 16 6 C -0.06 -0.34 9.66 -39.63 -0.38 -0.72 16 7 C -0.11 -0.33 10.04 -39.48 -0.40 -0.72 16 8 C -0.08 -0.25 10.03 -39.63 -0.40 -0.65 16 9 C -0.11 -0.73 9.75 -39.25 -0.38 -1.11 16 10 C 0.32 3.05 9.76 -38.72 -0.38 2.67 16 11 O -0.70 -11.04 17.25 -57.73 -1.00 -12.04 16 12 O -0.64 -8.53 9.89 -57.73 -0.57 -9.10 16 13 C 0.02 0.50 6.26 -13.67 -0.09 0.41 16 14 N -0.42 -11.09 10.56 -8.36 -0.09 -11.18 16 15 C 0.02 0.47 6.73 -84.22 -0.57 -0.10 16 16 C 0.55 19.59 8.03 34.20 0.27 19.86 16 17 O -0.67 -25.44 17.92 -20.63 -0.37 -25.81 16 18 O -0.68 -25.31 17.64 -20.63 -0.36 -25.67 16 19 C -0.26 -6.27 10.69 30.09 0.32 -5.95 16 20 S 0.13 2.40 22.68 -107.50 -2.44 -0.04 16 21 H 0.06 0.98 8.14 -51.93 -0.42 0.56 16 22 H 0.07 0.94 6.01 -51.93 -0.31 0.63 16 23 H 0.06 0.86 8.13 -51.93 -0.42 0.44 16 24 H 0.10 1.65 7.80 -51.92 -0.40 1.24 16 25 H 0.35 4.94 7.11 -39.29 -0.28 4.66 16 26 H 0.09 0.83 7.92 -51.93 -0.41 0.42 16 27 H 0.09 1.04 5.14 -51.93 -0.27 0.78 16 28 H 0.17 0.62 8.03 -52.49 -0.42 0.20 16 29 H 0.16 0.04 8.06 -52.48 -0.42 -0.38 16 30 H 0.16 0.00 8.06 -52.49 -0.42 -0.42 16 31 H 0.17 1.10 7.77 -52.49 -0.41 0.69 16 32 H 0.33 4.46 8.90 45.56 0.41 4.86 16 33 H 0.33 4.00 8.90 45.56 0.41 4.41 16 34 H 0.18 4.07 8.05 -52.48 -0.42 3.65 16 LS Contribution 312.04 15.07 4.70 4.70 Total: -1.00 -45.90 312.04 -7.06 -52.96 By element: Atomic # 1 Polarization: 25.54 SS G_CDS: -3.81 Total: 21.74 kcal Atomic # 6 Polarization: 16.51 SS G_CDS: -2.50 Total: 14.02 kcal Atomic # 7 Polarization: -20.02 SS G_CDS: -0.73 Total: -20.74 kcal Atomic # 8 Polarization: -70.33 SS G_CDS: -2.30 Total: -72.63 kcal Atomic # 16 Polarization: 2.40 SS G_CDS: -2.44 Total: -0.04 kcal Total LS contribution 4.70 Total: 4.70 kcal Total: -45.90 -7.06 -52.96 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. REAL300018664044.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 113.855 kcal (2) G-P(sol) polarization free energy of solvation -45.896 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 67.960 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.062 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.957 kcal (6) G-S(sol) free energy of system = (1) + (5) 60.898 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.20 seconds