Wall clock time and date at job start Mon Jan 13 2020 20:42:08 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 O 2 2 C 1.22383 * 1 3 3 O 1.22368 * 119.99974 * 2 1 4 4 C 1.46699 * 119.99764 * 179.73195 * 2 1 3 5 5 C 1.31832 * 118.33474 * 0.26682 * 4 2 1 6 6 C 1.50000 * 124.28389 * 180.80547 * 5 4 2 7 7 C 1.53078 * 110.40882 * 340.98577 * 6 5 4 8 8 N 1.47299 * 107.98411 * 45.76650 * 7 6 5 9 9 S 1.65605 * 121.31598 * 117.52763 * 8 7 6 10 10 O 1.42101 * 106.40044 * 203.53952 * 9 8 7 11 11 O 1.42100 * 106.40073 * 336.46090 * 9 8 7 12 12 C 1.76201 * 107.21570 * 89.99880 * 9 8 7 13 13 C 1.38214 * 120.00222 * 270.27184 * 12 9 8 14 14 C 1.38254 * 119.99719 * 180.02562 * 13 12 9 15 15 C 1.38215 * 120.00505 * 359.97280 * 14 13 12 16 16 C 1.38252 * 119.99909 * 359.97438 * 15 14 13 17 Xx 1.80996 * 120.00256 * 179.97438 * 16 15 14 18 17 F 9.08564 * 168.56389 * 329.90792 * 2 1 3 19 18 F 1.61006 * 89.99868 * 315.00220 * 17 16 15 20 19 F 1.60995 * 90.00030 * 134.99765 * 17 16 15 21 20 F 1.61006 * 89.99779 * 44.99888 * 17 16 15 22 21 F 1.60995 * 90.00430 * 225.00131 * 17 16 15 23 22 C 1.38220 * 119.99916 * 359.81113 * 16 15 14 24 23 C 1.47083 * 117.23616 * 297.35254 * 8 7 6 25 24 H 1.08003 * 117.85464 * 0.77760 * 5 4 2 26 25 H 1.09002 * 109.31529 * 101.27802 * 6 5 4 27 26 H 1.09000 * 109.30838 * 220.70010 * 6 5 4 28 27 H 1.08998 * 109.75903 * 165.39229 * 7 6 5 29 28 H 1.09004 * 109.75869 * 286.14767 * 7 6 5 30 29 H 1.07999 * 119.99806 * 359.97438 * 13 12 9 31 30 H 1.08004 * 119.99394 * 179.97438 * 14 13 12 32 31 H 1.07994 * 119.99667 * 179.97438 * 15 14 13 33 32 H 1.08004 * 119.99724 * 179.97438 * 23 16 15 34 33 H 1.08992 * 109.52717 * 283.47756 * 24 8 7 35 34 H 1.08994 * 109.52364 * 163.27726 * 24 8 7 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2238 0.0000 0.0000 3 8 1.8357 1.0597 0.0000 4 6 1.9573 -1.2705 0.0059 5 6 1.2652 -2.3925 0.0058 6 6 1.8763 -3.7622 0.0289 7 6 3.3398 -3.7013 -0.4158 8 7 3.9809 -2.5741 0.2828 9 16 5.2385 -2.8153 1.3329 10 8 5.2492 -1.6971 2.2097 11 8 5.1306 -4.1577 1.7864 12 6 6.7266 -2.7255 0.3937 13 6 7.2505 -3.8676 -0.1820 14 6 8.4185 -3.7971 -0.9184 15 6 9.0619 -2.5845 -1.0794 16 6 8.5373 -1.4419 -0.5044 17 9 10.1291 1.5587 -0.9032 18 9 10.7911 -0.5606 -0.3941 19 9 7.9696 0.8524 -1.0352 20 9 9.5794 -0.1672 -2.2813 21 9 9.1812 0.4591 0.8520 22 6 7.3673 -1.5115 0.2281 23 6 3.4602 -1.2267 0.0057 24 1 0.1877 -2.3208 -0.0117 25 1 1.8233 -4.1636 1.0409 26 1 1.3217 -4.4157 -0.6445 27 1 3.8435 -4.6318 -0.1538 28 1 3.3913 -3.5444 -1.4932 29 1 6.7479 -4.8152 -0.0559 30 1 8.8280 -4.6897 -1.3680 31 1 9.9745 -2.5297 -1.6543 32 1 6.9577 -0.6190 0.6776 33 1 3.8206 -0.8896 -0.9662 34 1 3.7998 -0.5387 0.7798 RHF calculation, no. of doubly occupied orbitals= 65 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008322757.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 20:42:08 Heat of formation + Delta-G solvation = 187.719962 kcal Electronic energy + Delta-G solvation = -33327.962295 eV Core-core repulsion = 27554.978980 eV Total energy + Delta-G solvation = -5772.983315 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 360.051 amu Computer time = 28.13 seconds Orbital eigenvalues (eV) -44.45188 -44.30766 -44.25701 -44.16481 -43.63737 -41.16360 -40.29931 -38.73238 -38.53399 -37.24840 -35.04804 -33.47182 -33.26643 -32.65007 -32.04925 -25.95676 -25.17980 -25.09617 -24.14352 -22.00860 -20.28120 -19.38271 -18.78867 -18.39290 -17.73804 -17.60400 -16.89445 -16.79952 -16.01092 -15.94162 -15.74587 -15.51128 -15.44445 -15.34686 -15.08838 -14.92246 -14.83644 -14.45732 -14.42670 -14.32146 -14.23554 -14.11845 -14.02866 -13.97191 -13.88433 -13.75438 -13.68360 -13.66482 -13.55139 -13.43995 -13.35144 -13.15635 -12.52069 -12.49995 -12.37784 -12.01814 -11.79486 -11.45695 -11.40798 -11.00548 -10.42764 -10.33687 -10.30998 -9.82857 -9.70450 -5.32876 -4.86765 -3.34749 -1.28878 -1.00337 -0.86635 0.88314 1.37550 1.72113 2.35191 2.45474 2.63682 3.05840 3.20014 3.36182 3.43009 3.50679 3.58694 3.92017 4.00502 4.11439 4.15499 4.18906 4.41357 4.46084 4.51131 4.54751 4.60296 4.64418 4.82888 4.91248 5.08550 5.18459 5.37876 5.60393 6.02449 7.91301 8.24495 Molecular weight = 360.05amu Principal moments of inertia in cm(-1) A = 0.012303 B = 0.004056 C = 0.003415 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2275.294514 B = 6901.292649 C = 8197.486997 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.735 6.735 2 C 0.490 3.510 3 O -0.735 6.735 4 C -0.230 4.230 5 C -0.092 4.092 6 C -0.103 4.103 7 C 0.108 3.892 8 N -0.992 5.992 9 S 2.704 3.296 10 O -0.982 6.982 11 O -0.926 6.926 12 C -0.627 4.627 13 C 0.015 3.985 14 C -0.033 4.033 15 C -0.050 4.050 16 C 0.310 3.690 17 F -0.207 7.207 18 F -0.151 7.151 19 F -0.169 7.169 20 F -0.153 7.153 21 F -0.171 7.171 22 C -0.038 4.038 23 C 0.187 3.813 24 H 0.090 0.910 25 H 0.094 0.906 26 H 0.125 0.875 27 H 0.145 0.855 28 H 0.102 0.898 29 H 0.230 0.770 30 H 0.256 0.744 31 H 0.211 0.789 32 H 0.164 0.836 33 H 0.087 0.913 34 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.223 -27.399 -4.927 33.830 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 O -0.655 6.655 2 C 0.331 3.669 3 O -0.654 6.654 4 C -0.234 4.234 5 C -0.111 4.111 6 C -0.141 4.141 7 C -0.015 4.015 8 N -0.831 5.831 9 S 2.793 3.207 10 O -0.972 6.972 11 O -0.917 6.917 12 C -0.711 4.711 13 C -0.003 4.003 14 C -0.050 4.050 15 C -0.067 4.067 16 C 0.304 3.696 17 F -0.207 7.207 18 F -0.149 7.149 19 F -0.168 7.168 20 F -0.151 7.151 21 F -0.169 7.169 22 C -0.057 4.057 23 C 0.062 3.938 24 H 0.109 0.891 25 H 0.112 0.888 26 H 0.143 0.857 27 H 0.163 0.837 28 H 0.120 0.880 29 H 0.246 0.754 30 H 0.272 0.728 31 H 0.227 0.773 32 H 0.182 0.818 33 H 0.105 0.895 34 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges 18.979 -27.227 -4.031 33.433 hybrid contribution 0.512 2.974 -0.380 3.042 sum 19.491 -24.253 -4.411 31.425 Atomic orbital electron populations 1.90665 1.19598 1.91530 1.63662 1.17737 0.85933 0.87780 0.75486 1.90690 1.74261 1.37416 1.63052 1.22480 0.96789 0.96987 1.07118 1.22923 0.99547 0.94837 0.93801 1.21013 0.96579 0.92037 1.04478 1.22091 0.92441 0.88306 0.98628 1.57786 1.47254 1.13891 1.64162 1.01825 0.72549 0.73374 0.72940 1.93625 1.86552 1.54710 1.62362 1.93619 1.85930 1.34668 1.77445 1.31678 1.23031 0.95120 1.21312 1.22379 0.93719 0.98210 0.85972 1.22583 0.92328 0.93669 0.96380 1.22828 1.03502 0.84115 0.96287 1.27630 0.87788 0.46165 1.08041 1.99999 1.55022 1.89956 1.75721 1.99916 1.55535 1.66302 1.93168 1.99925 1.32664 1.93191 1.90979 1.99916 1.83055 1.74554 1.57604 1.99924 1.66011 1.96588 1.54411 1.21248 0.90493 0.99758 0.94184 1.19683 0.90126 0.82028 1.01998 0.89145 0.88826 0.85688 0.83720 0.87958 0.75354 0.72772 0.77279 0.81839 0.89461 0.90702 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 622. 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 O -0.74 -54.18 16.87 17.49 0.30 -53.88 16 2 C 0.49 33.22 7.95 70.03 0.56 33.78 16 3 O -0.74 -54.70 17.41 17.54 0.31 -54.39 16 4 C -0.23 -11.25 5.87 -18.55 -0.11 -11.36 16 5 C -0.09 -3.61 9.43 24.68 0.23 -3.38 16 6 C -0.10 -2.23 6.28 29.66 0.19 -2.05 16 7 C 0.11 1.65 6.46 86.25 0.56 2.21 16 8 N -0.99 -24.08 3.29 -516.99 -1.70 -25.77 16 9 S 2.70 57.19 5.75 -56.49 -0.32 56.87 16 10 O -0.98 -32.50 15.95 -128.00 -2.04 -34.54 16 11 O -0.93 -16.80 16.03 -128.00 -2.05 -18.85 16 12 C -0.63 -7.81 5.97 22.27 0.13 -7.68 16 13 C 0.02 0.00 9.52 22.27 0.21 0.21 16 14 C -0.03 0.16 10.05 22.27 0.22 0.39 16 15 C -0.05 -0.25 8.62 22.27 0.19 -0.06 16 16 C 0.31 5.76 4.82 22.27 0.11 5.87 16 17 F -0.21 -8.96 16.66 44.97 0.75 -8.21 16 18 F -0.15 -4.46 15.32 44.97 0.69 -3.77 16 19 F -0.17 -6.58 15.30 44.97 0.69 -5.90 16 20 F -0.15 -4.66 15.31 44.97 0.69 -3.97 16 21 F -0.17 -6.38 15.32 44.97 0.69 -5.70 16 22 C -0.04 -0.75 8.10 22.27 0.18 -0.57 16 23 C 0.19 7.22 6.00 85.42 0.51 7.73 16 24 H 0.09 4.06 7.17 -2.91 -0.02 4.04 16 25 H 0.09 1.87 8.14 -2.39 -0.02 1.85 16 26 H 0.13 1.79 8.14 -2.39 -0.02 1.77 16 27 H 0.15 0.74 7.12 -2.39 -0.02 0.73 16 28 H 0.10 1.16 8.14 -2.38 -0.02 1.14 16 29 H 0.23 -2.01 7.62 -2.91 -0.02 -2.03 16 30 H 0.26 -4.43 8.06 -2.91 -0.02 -4.45 16 31 H 0.21 0.24 7.40 -2.91 -0.02 0.21 16 32 H 0.16 4.30 6.96 -2.91 -0.02 4.28 16 33 H 0.09 3.13 8.14 -2.39 -0.02 3.11 16 34 H 0.07 3.33 6.95 -2.39 -0.02 3.32 16 Total: -1.00 -119.81 326.12 0.75 -119.06 By element: Atomic # 1 Polarization: 14.19 SS G_CDS: -0.22 Total: 13.97 kcal Atomic # 6 Polarization: 22.10 SS G_CDS: 2.98 Total: 25.09 kcal Atomic # 7 Polarization: -24.08 SS G_CDS: -1.70 Total: -25.77 kcal Atomic # 8 Polarization: -158.17 SS G_CDS: -3.49 Total: -161.67 kcal Atomic # 9 Polarization: -31.05 SS G_CDS: 3.50 Total: -27.54 kcal Atomic # 16 Polarization: 57.19 SS G_CDS: -0.32 Total: 56.87 kcal Total: -119.81 0.75 -119.06 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. REAL300008322757.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 306.778 kcal (2) G-P(sol) polarization free energy of solvation -119.811 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 186.967 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.753 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.058 kcal (6) G-S(sol) free energy of system = (1) + (5) 187.720 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.13 seconds