Wall clock time and date at job start Fri Jan 17 2020 01:01:36 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= 0 * 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 1.50698 * 1 3 3 C 1.33966 * 124.51669 * 2 1 4 4 C 1.50704 * 122.43340 * 359.97438 * 3 2 1 5 5 N 1.46905 * 109.46854 * 79.73934 * 4 3 2 6 6 H 1.00904 * 109.47047 * 60.00252 * 5 4 3 7 7 H 1.00897 * 109.47196 * 300.00041 * 5 4 3 8 8 C 1.46902 * 109.47071 * 179.97438 * 5 4 3 9 9 C 1.50696 * 109.47055 * 179.97438 * 8 5 4 10 10 C 1.38372 * 119.87624 * 90.00103 * 9 8 5 11 11 C 1.37974 * 120.12217 * 179.97438 * 10 9 8 12 12 C 1.39386 * 119.87591 * 0.02562 * 11 10 9 13 Xx 1.57007 * 120.11998 * 179.97438 * 12 11 10 14 13 O 1.41999 * 120.00120 * 0.02562 * 13 12 11 15 14 O 1.42000 * 119.99657 * 179.97438 * 13 12 11 16 15 C 1.39393 * 119.76082 * 0.25305 * 12 11 10 17 16 C 1.37971 * 119.86936 * 359.51307 * 16 12 11 18 17 C 1.37263 * 115.13287 * 179.72058 * 3 2 1 19 18 C 1.36964 * 113.27326 * 0.27118 * 18 3 2 20 19 C 1.41768 * 125.46825 * 179.97438 * 19 18 3 21 20 O 1.22496 * 120.00000 * 359.97438 * 20 19 18 22 21 O 1.22502 * 119.99765 * 179.97438 * 20 19 18 23 22 S 1.70619 * 124.51381 * 180.14845 * 2 1 3 24 23 H 1.09008 * 109.46430 * 90.00022 * 1 2 3 25 24 H 1.08999 * 109.47509 * 210.00367 * 1 2 3 26 25 H 1.09000 * 109.47116 * 330.01034 * 1 2 3 27 26 H 1.08997 * 109.47263 * 319.74639 * 4 3 2 28 27 H 1.08995 * 109.47258 * 199.73960 * 4 3 2 29 28 H 1.09000 * 109.46885 * 60.00194 * 8 5 4 30 29 H 1.08999 * 109.46920 * 300.00556 * 8 5 4 31 30 H 1.08005 * 119.93680 * 359.97438 * 10 9 8 32 31 H 1.08002 * 120.06104 * 179.97438 * 11 10 9 33 32 H 0.96692 * 114.00189 * 180.02562 * 14 13 12 34 33 H 0.96708 * 113.99780 * 179.97438 * 15 13 12 35 34 H 1.07997 * 120.06280 * 179.74775 * 16 12 11 36 35 H 1.08011 * 119.93633 * 180.23315 * 17 16 12 37 36 H 1.08003 * 123.36086 * 180.23055 * 18 3 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 1.5070 0.0000 0.0000 3 6 2.2661 1.1038 0.0000 4 6 1.6760 2.4906 -0.0006 5 7 1.2568 2.8448 1.3621 6 1 2.0563 2.8198 1.9772 7 1 0.5645 2.1849 1.6833 8 6 0.6822 4.1968 1.3617 9 6 0.2516 4.5600 2.7594 10 6 1.1410 5.1879 3.6134 11 6 0.7519 5.5232 4.8940 12 6 -0.5396 5.2277 5.3271 13 8 -0.0777 6.2510 7.6617 14 8 -2.3047 5.3043 7.2216 15 6 -1.4296 4.5898 4.4645 16 6 -1.0314 4.2635 3.1845 17 6 3.6203 0.8800 0.0061 18 6 3.9491 -0.4496 0.0051 19 6 5.2675 -0.9709 0.0099 20 8 6.2271 -0.2097 0.0150 21 8 5.4468 -2.1828 0.0090 22 16 2.4737 -1.4059 -0.0036 23 1 -0.3632 0.0000 -1.0278 24 1 -0.3634 -0.8899 0.5139 25 1 -0.3633 0.8901 0.5137 26 1 0.8124 2.5177 -0.6649 27 1 2.4239 3.2035 -0.3475 28 1 -0.1814 4.2243 0.6972 29 1 1.4304 4.9095 1.0148 30 1 2.1416 5.4160 3.2769 31 1 1.4471 6.0129 5.5599 32 1 -0.4439 6.4435 8.5357 33 1 -2.4879 5.5746 8.1319 34 1 -2.4301 4.3549 4.7963 35 1 -1.7213 3.7726 2.5140 36 1 4.3534 1.6732 0.0104 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018536105.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 01:01:36 Heat of formation + Delta-G solvation = 81.227315 kcal Electronic energy + Delta-G solvation = -21985.377956 eV Core-core repulsion = 18298.594370 eV Total energy + Delta-G solvation = -3686.783586 eV No. of doubly occupied orbitals = 53 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.098 amu Computer time = 0.72 seconds Orbital eigenvalues (eV) -42.00355 -40.61464 -39.78447 -38.13437 -35.03282 -33.49187 -33.17194 -32.90582 -32.74622 -32.59698 -29.64321 -27.13993 -26.10298 -24.46899 -24.40050 -22.89303 -21.43432 -20.01531 -19.33608 -18.27173 -18.00670 -17.33331 -16.93371 -16.80149 -16.36540 -16.19895 -15.93425 -15.67998 -15.56253 -15.30782 -14.98837 -14.83219 -14.57470 -14.46627 -14.10177 -13.69622 -13.47421 -13.30451 -12.82125 -12.75406 -12.61670 -12.57389 -11.58941 -11.39812 -11.29595 -10.87090 -10.74720 -10.54687 -10.42391 -10.30873 -10.07588 -9.67544 -9.49705 -6.69142 -2.83937 -0.91941 -0.38213 -0.32014 0.60304 0.90617 1.20033 1.62458 1.99562 2.71039 2.74098 3.11570 3.14815 3.33166 3.36981 3.48194 3.57909 3.60829 3.79964 4.00094 4.13882 4.24210 4.30079 4.38644 4.47069 4.53346 4.58236 4.65045 4.69535 4.76854 4.78825 4.81704 4.87082 4.98756 5.10295 5.17405 5.30963 5.61343 6.26530 6.44556 7.83667 8.08807 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.092 4.092 2 C -0.171 4.171 3 C -0.166 4.166 4 C 0.090 3.910 5 N -0.508 5.508 6 H 0.439 0.561 7 H 0.436 0.564 8 C 0.055 3.945 9 C -0.108 4.108 10 C -0.021 4.021 11 C -0.127 4.127 12 C 0.325 3.675 13 O -0.756 6.756 14 O -0.748 6.748 15 C -0.121 4.121 16 C -0.012 4.012 17 C -0.059 4.059 18 C -0.316 4.316 19 C 0.512 3.488 20 O -0.728 6.728 21 O -0.745 6.745 22 S 0.181 5.819 23 H 0.098 0.902 24 H 0.069 0.931 25 H 0.136 0.864 26 H 0.185 0.815 27 H 0.166 0.834 28 H 0.197 0.803 29 H 0.183 0.817 30 H 0.221 0.779 31 H 0.161 0.839 32 H 0.333 0.667 33 H 0.334 0.666 34 H 0.169 0.831 35 H 0.237 0.763 36 H 0.152 0.848 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -23.840 19.580 -6.389 31.505 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 -0.150 4.150 2 C -0.292 4.292 3 C -0.180 4.180 4 C -0.034 4.034 5 N -0.001 5.001 6 H 0.273 0.727 7 H 0.270 0.730 8 C -0.065 4.065 9 C -0.109 4.109 10 C -0.038 4.038 11 C -0.145 4.145 12 C 0.320 3.680 13 O -0.588 6.588 14 O -0.580 6.580 15 C -0.138 4.138 16 C -0.029 4.029 17 C -0.090 4.090 18 C -0.435 4.435 19 C 0.353 3.647 20 O -0.648 6.648 21 O -0.665 6.665 22 S 0.451 5.549 23 H 0.116 0.884 24 H 0.088 0.912 25 H 0.154 0.846 26 H 0.202 0.798 27 H 0.183 0.817 28 H 0.215 0.785 29 H 0.200 0.800 30 H 0.238 0.762 31 H 0.179 0.821 32 H 0.167 0.833 33 H 0.169 0.831 34 H 0.187 0.813 35 H 0.253 0.747 36 H 0.170 0.830 Dipole moment (debyes) X Y Z Total from point charges -23.339 17.654 -8.108 30.367 hybrid contribution 0.614 1.142 3.680 3.902 sum -22.725 18.797 -4.428 29.822 Atomic orbital electron populations 1.20787 0.82755 1.05970 1.05491 1.25010 1.03247 0.96134 1.04833 1.18370 0.89873 0.96635 1.13111 1.22265 1.07719 0.91374 0.82010 1.44435 1.21301 1.16869 1.17524 0.72726 0.72969 1.22867 1.08665 0.82416 0.92558 1.20481 0.93502 0.99837 0.97076 1.21964 1.03331 0.93639 0.84846 1.22132 0.92467 1.01982 0.97880 1.29212 0.93194 1.03551 0.42085 1.93359 1.44409 1.87606 1.33375 1.93346 1.47128 1.86228 1.31252 1.22225 1.03050 0.97700 0.90873 1.22054 0.97242 0.95368 0.88258 1.21037 0.97652 0.93734 0.96586 1.25562 0.99877 1.00662 1.17419 1.15739 0.87425 0.85592 0.75937 1.90739 1.46389 1.64345 1.63339 1.90787 1.90401 1.21837 1.63499 1.83861 0.94734 1.10526 1.65795 0.88402 0.91179 0.84571 0.79761 0.81672 0.78541 0.79992 0.76241 0.82121 0.83272 0.83128 0.81339 0.74708 0.83029 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.09 2.64 9.77 71.24 0.70 3.34 16 2 C -0.17 2.73 6.28 24.71 0.16 2.88 16 3 C -0.17 3.53 5.25 -21.07 -0.11 3.42 16 4 C 0.09 -4.07 4.96 85.56 0.42 -3.64 16 5 N -0.51 27.93 1.74 -521.98 -0.91 27.02 16 6 H 0.44 -23.77 8.66 -89.69 -0.78 -24.55 16 7 H 0.44 -25.16 7.16 -89.70 -0.64 -25.80 16 8 C 0.06 -3.25 5.49 85.56 0.47 -2.78 16 9 C -0.11 5.11 5.36 -19.80 -0.11 5.00 16 10 C -0.02 0.79 9.68 22.24 0.22 1.01 16 11 C -0.13 2.77 9.75 22.48 0.22 2.99 16 12 C 0.32 -4.09 9.80 22.82 0.22 -3.86 16 13 O -0.76 -11.69 17.25 -127.47 -2.20 -13.88 16 14 O -0.75 -10.54 17.25 -127.47 -2.20 -12.74 16 15 C -0.12 2.94 9.75 22.48 0.22 3.16 16 16 C -0.01 0.51 9.68 22.24 0.22 0.72 16 17 C -0.06 0.05 9.70 21.74 0.21 0.26 16 18 C -0.32 -6.06 6.27 22.84 0.14 -5.92 16 19 C 0.51 21.58 7.85 68.69 0.54 22.12 16 20 O -0.73 -35.15 17.63 17.10 0.30 -34.85 16 21 O -0.75 -38.68 17.73 17.09 0.30 -38.37 16 22 S 0.18 1.25 22.75 -56.49 -1.29 -0.03 16 23 H 0.10 -2.76 8.14 -2.38 -0.02 -2.77 16 24 H 0.07 -1.64 8.14 -2.39 -0.02 -1.66 16 25 H 0.14 -6.07 6.02 -2.39 -0.01 -6.09 16 26 H 0.19 -9.75 7.74 -2.39 -0.02 -9.77 16 27 H 0.17 -7.90 8.08 -2.39 -0.02 -7.92 16 28 H 0.20 -12.90 8.08 -2.39 -0.02 -12.92 16 29 H 0.18 -11.30 8.08 -2.39 -0.02 -11.32 16 30 H 0.22 -10.19 8.06 -2.91 -0.02 -10.22 16 31 H 0.16 -2.52 7.77 -2.91 -0.02 -2.54 16 32 H 0.33 4.47 8.90 -74.06 -0.66 3.81 16 33 H 0.33 4.13 8.90 -74.05 -0.66 3.47 16 34 H 0.17 -3.29 7.77 -2.91 -0.02 -3.32 16 35 H 0.24 -12.41 8.06 -2.90 -0.02 -12.43 16 36 H 0.15 -0.25 8.02 -2.91 -0.02 -0.27 16 Total: 0.00 -163.01 331.55 -5.45 -168.47 By element: Atomic # 1 Polarization: -121.32 SS G_CDS: -2.98 Total: -124.31 kcal Atomic # 6 Polarization: 25.18 SS G_CDS: 3.51 Total: 28.70 kcal Atomic # 7 Polarization: 27.93 SS G_CDS: -0.91 Total: 27.02 kcal Atomic # 8 Polarization: -96.05 SS G_CDS: -3.79 Total: -99.84 kcal Atomic # 16 Polarization: 1.25 SS G_CDS: -1.29 Total: -0.03 kcal Total: -163.01 -5.45 -168.47 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. REAL300018536105.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 249.693 kcal (2) G-P(sol) polarization free energy of solvation -163.013 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 86.680 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.452 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -168.466 kcal (6) G-S(sol) free energy of system = (1) + (5) 81.227 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.72 seconds