Wall clock time and date at job start Fri Jan 17 2020 01:25:31 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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=WATER 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 01:25:31 Heat of formation + Delta-G solvation = 13.757428 kcal Electronic energy + Delta-G solvation = -22633.856648 eV Core-core repulsion = 18892.377176 eV Total energy + Delta-G solvation = -3741.479472 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 = 0.94 seconds Orbital eigenvalues (eV) -41.05553 -40.80420 -39.14752 -37.92142 -35.04854 -34.11273 -33.04165 -32.30286 -32.04312 -31.29381 -29.96326 -26.92977 -26.22010 -24.16067 -23.77247 -22.36141 -21.74021 -20.25518 -18.65982 -17.83073 -17.06525 -17.04490 -16.54966 -16.43729 -16.13555 -15.79333 -15.72396 -15.46970 -15.22469 -14.92924 -14.77361 -14.48686 -14.27092 -14.10667 -13.66040 -13.40727 -13.24901 -13.01185 -12.83481 -12.42938 -12.39875 -11.27730 -10.80593 -10.69347 -10.59359 -10.55993 -10.55844 -10.45325 -10.43338 -10.03606 -9.95103 -9.64872 -9.47491 -6.32148 -2.76470 -0.47488 -0.33354 -0.22568 0.42921 0.75330 1.42644 2.14002 2.72843 2.89071 3.23132 3.36890 3.47217 3.60205 3.80965 3.86245 3.92920 4.01965 4.14941 4.17822 4.23919 4.42932 4.46908 4.59655 4.65958 4.74161 4.77118 4.88303 5.01338 5.04764 5.06510 5.12619 5.33787 5.68908 6.12689 6.53848 6.74732 6.80216 7.67157 8.15142 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 -0.159 4.159 2 C 0.174 3.826 3 N -0.666 5.666 4 C 0.094 3.906 5 C -0.077 4.077 6 C -0.055 4.055 7 C -0.083 4.083 8 C -0.049 4.049 9 C -0.118 4.118 10 C 0.315 3.685 11 O -0.813 6.813 12 O -0.658 6.658 13 C 0.022 3.978 14 N -0.464 5.464 15 C -0.033 4.033 16 C 0.535 3.465 17 O -0.711 6.711 18 O -0.716 6.716 19 C -0.263 4.263 20 S 0.268 5.732 21 H 0.054 0.946 22 H 0.087 0.913 23 H 0.064 0.936 24 H 0.102 0.898 25 H 0.352 0.648 26 H 0.110 0.890 27 H 0.076 0.924 28 H 0.193 0.807 29 H 0.205 0.795 30 H 0.211 0.789 31 H 0.170 0.830 32 H 0.315 0.685 33 H 0.333 0.667 34 H 0.181 0.819 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.083 30.715 12.515 33.184 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 -0.218 4.218 2 C 0.060 3.940 3 N -0.300 5.300 4 C -0.033 4.033 5 C -0.078 4.078 6 C -0.072 4.072 7 C -0.100 4.100 8 C -0.066 4.066 9 C -0.135 4.135 10 C 0.308 3.692 11 O -0.641 6.641 12 O -0.491 6.491 13 C -0.258 4.258 14 N -0.181 5.181 15 C -0.167 4.167 16 C 0.371 3.629 17 O -0.628 6.628 18 O -0.633 6.633 19 C -0.404 4.404 20 S 0.525 5.475 21 H 0.073 0.927 22 H 0.106 0.894 23 H 0.083 0.917 24 H 0.120 0.880 25 H 0.172 0.828 26 H 0.128 0.872 27 H 0.094 0.906 28 H 0.210 0.790 29 H 0.222 0.778 30 H 0.228 0.772 31 H 0.188 0.812 32 H 0.148 0.852 33 H 0.170 0.830 34 H 0.198 0.802 Dipole moment (debyes) X Y Z Total from point charges 3.082 31.076 12.842 33.766 hybrid contribution -3.217 -1.847 -0.828 3.801 sum -0.135 29.229 12.014 31.602 Atomic orbital electron populations 1.22421 0.93659 1.01951 1.03793 1.19786 0.93850 0.88669 0.91662 1.60615 1.56997 1.01327 1.11034 1.21178 1.01873 0.89452 0.90789 1.20678 0.90508 0.95491 1.01106 1.21886 0.87839 1.00665 0.96841 1.22350 1.03541 0.90430 0.93641 1.21973 0.85034 1.03848 0.95711 1.22152 0.96347 0.93996 1.01019 1.28971 0.39023 0.93506 1.07674 1.93465 1.27505 1.47344 1.95766 1.93349 1.27305 1.35551 1.92917 1.27640 1.02870 0.94033 1.01294 1.66841 1.12216 1.12347 1.26673 1.22770 1.04932 1.01068 0.87956 1.16446 0.77410 0.83768 0.85244 1.90688 1.65651 1.58674 1.47766 1.90693 1.62486 1.79521 1.30626 1.27211 1.08046 0.99534 1.05584 1.81646 1.52913 1.13308 0.99670 0.92710 0.89411 0.91693 0.87966 0.82761 0.87155 0.90628 0.79026 0.77830 0.77203 0.81250 0.85188 0.83008 0.80160 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.16 -4.30 8.09 71.98 0.58 -3.71 16 2 C 0.17 5.20 3.09 44.17 0.14 5.34 16 3 N -0.67 -16.02 5.83 -499.46 -2.91 -18.94 16 4 C 0.09 1.73 4.72 85.56 0.40 2.13 16 5 C -0.08 -1.00 5.42 -19.65 -0.11 -1.11 16 6 C -0.05 -0.22 9.66 22.24 0.21 0.00 16 7 C -0.08 0.18 10.04 22.33 0.22 0.40 16 8 C -0.05 0.04 10.03 22.24 0.22 0.26 16 9 C -0.12 -1.12 9.75 22.49 0.22 -0.90 16 10 C 0.32 5.49 9.76 22.83 0.22 5.71 16 11 O -0.81 -29.56 17.25 -127.47 -2.20 -31.76 16 12 O -0.66 -18.32 9.89 -127.47 -1.26 -19.58 16 13 C 0.02 0.86 6.26 88.59 0.55 1.41 16 14 N -0.46 -24.51 10.56 -180.36 -1.90 -26.42 16 15 C -0.03 -1.94 6.73 40.69 0.27 -1.67 16 16 C 0.54 39.24 8.03 70.07 0.56 39.81 16 17 O -0.71 -56.48 17.92 17.43 0.31 -56.17 16 18 O -0.72 -54.64 17.64 17.43 0.31 -54.33 16 19 C -0.26 -12.43 10.69 67.41 0.72 -11.71 16 20 S 0.27 9.23 22.68 -56.49 -1.28 7.95 16 21 H 0.05 1.60 8.14 -2.39 -0.02 1.59 16 22 H 0.09 2.17 6.01 -2.39 -0.01 2.15 16 23 H 0.06 1.71 8.13 -2.39 -0.02 1.69 16 24 H 0.10 3.12 7.80 -2.38 -0.02 3.10 16 25 H 0.35 8.98 7.11 -89.69 -0.64 8.34 16 26 H 0.11 1.62 7.92 -2.38 -0.02 1.60 16 27 H 0.08 1.69 5.14 -2.39 -0.01 1.67 16 28 H 0.19 0.05 8.03 -2.91 -0.02 0.02 16 29 H 0.20 -2.02 8.06 -2.90 -0.02 -2.04 16 30 H 0.21 -1.87 8.06 -2.91 -0.02 -1.89 16 31 H 0.17 1.95 7.77 -2.91 -0.02 1.93 16 32 H 0.32 10.64 8.90 -74.06 -0.66 9.98 16 33 H 0.33 8.85 8.90 -74.06 -0.66 8.19 16 34 H 0.18 8.18 8.05 -2.91 -0.02 8.16 16 Total: -1.00 -111.92 312.04 -6.88 -118.80 By element: Atomic # 1 Polarization: 46.68 SS G_CDS: -2.18 Total: 44.50 kcal Atomic # 6 Polarization: 31.72 SS G_CDS: 4.23 Total: 35.95 kcal Atomic # 7 Polarization: -40.54 SS G_CDS: -4.82 Total: -45.36 kcal Atomic # 8 Polarization: -159.01 SS G_CDS: -2.84 Total: -161.85 kcal Atomic # 16 Polarization: 9.23 SS G_CDS: -1.28 Total: 7.95 kcal Total: -111.92 -6.88 -118.80 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 132.559 kcal (2) G-P(sol) polarization free energy of solvation -111.918 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 20.641 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.884 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -118.802 kcal (6) G-S(sol) free energy of system = (1) + (5) 13.757 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.94 seconds