Wall clock time and date at job start Mon Jan 13 2020 21:34:27 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 1.21918 * 1 3 3 O 1.21914 * 120.00416 * 2 1 4 4 C 1.50698 * 119.99575 * 179.72896 * 2 1 3 5 5 N 1.46500 * 112.84995 * 198.89527 * 4 2 1 6 6 S 1.65609 * 119.99924 * 59.29381 * 5 4 2 7 7 O 1.42094 * 106.39967 * 179.10597 * 6 5 4 8 8 O 1.42095 * 106.39782 * 312.02783 * 6 5 4 9 9 C 1.76197 * 107.21483 * 65.56586 * 6 5 4 10 10 C 1.38212 * 120.00092 * 270.27118 * 9 6 5 11 11 C 1.38263 * 120.00067 * 180.02562 * 10 9 6 12 12 C 1.38212 * 120.00099 * 359.97438 * 11 10 9 13 13 C 1.38256 * 119.99759 * 359.97438 * 12 11 10 14 Xx 1.81002 * 119.99776 * 179.97438 * 13 12 11 15 14 F 9.35757 * 116.97915 * 137.40361 * 2 1 3 16 15 F 1.61001 * 89.99846 * 314.99206 * 14 13 12 17 16 F 1.60999 * 90.00157 * 134.99704 * 14 13 12 18 17 F 1.60990 * 90.00280 * 44.99666 * 14 13 12 19 18 F 1.61006 * 89.99621 * 224.99406 * 14 13 12 20 19 C 1.38212 * 120.00437 * 359.80801 * 13 12 11 21 20 C 1.53781 * 113.61846 * 330.20376 * 4 2 1 22 21 C 1.53773 * 87.08450 * 139.98020 * 21 4 2 23 22 C 1.53775 * 87.08300 * 334.56972 * 22 21 4 24 23 H 0.97000 * 120.00608 * 239.29264 * 5 4 2 25 24 H 1.07996 * 119.99988 * 359.97438 * 10 9 6 26 25 H 1.08001 * 119.99694 * 179.97438 * 11 10 9 27 26 H 1.07995 * 120.00032 * 179.97438 * 12 11 10 28 27 H 1.07992 * 120.00526 * 180.02562 * 20 13 12 29 28 H 1.09002 * 113.61178 * 254.53461 * 21 4 2 30 29 H 1.08999 * 113.61163 * 25.43370 * 21 4 2 31 30 H 1.09003 * 113.61522 * 89.11576 * 22 21 4 32 31 H 1.08995 * 113.61742 * 220.01526 * 22 21 4 33 32 H 1.09000 * 113.61633 * 270.88129 * 23 22 21 34 33 H 1.09003 * 113.61915 * 139.98137 * 23 22 21 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9726 -1.3051 0.0062 5 7 3.3632 -1.1572 0.4427 6 16 3.6989 -0.5483 1.9457 7 8 5.1142 -0.5508 2.0726 8 8 2.9077 0.6232 2.0898 9 6 3.0914 -1.7073 3.1256 10 6 1.7947 -1.6030 3.5924 11 6 1.3181 -2.5122 4.5186 12 6 2.1383 -3.5257 4.9773 13 6 3.4350 -3.6306 4.5096 14 9 5.4644 -6.1388 5.6442 15 9 4.0257 -4.6658 6.6185 16 9 4.9930 -5.2491 3.6032 17 9 3.3073 -6.0130 4.9294 18 9 5.7114 -3.9019 5.2922 19 6 3.9101 -2.7245 3.5803 20 6 1.2216 -2.4467 0.7117 21 6 1.7277 -3.3679 -0.4107 22 6 1.8175 -2.1122 -1.2937 23 1 4.0873 -1.4159 -0.1486 24 1 1.1540 -0.8108 3.2342 25 1 0.3050 -2.4304 4.8836 26 1 1.7661 -4.2356 5.7011 27 1 4.9229 -2.8067 3.2146 28 1 1.6249 -2.6930 1.6940 29 1 0.1391 -2.3193 0.7173 30 1 2.6953 -3.8230 -0.1991 31 1 0.9851 -4.0893 -0.7516 32 1 0.8980 -1.8933 -1.8364 33 1 2.7019 -2.0884 -1.9305 RHF calculation, no. of doubly occupied orbitals= 63 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007653633.mol2 34 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 21:34:27 Heat of formation + Delta-G solvation = 227.919758 kcal Electronic energy + Delta-G solvation = -32883.421092 eV Core-core repulsion = 27240.407111 eV Total energy + Delta-G solvation = -5643.013981 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 17.16 seconds Orbital eigenvalues (eV) -44.00863 -41.62589 -41.16677 -40.69909 -40.20066 -40.06157 -40.01501 -39.97295 -39.30273 -38.55305 -37.88724 -35.52328 -32.98516 -32.12150 -28.77094 -27.93199 -24.77769 -23.78287 -23.39657 -22.36019 -21.46181 -20.03207 -19.76908 -18.92316 -18.70676 -18.50441 -17.90847 -17.49046 -17.17959 -16.66775 -16.22021 -15.40726 -15.19393 -14.73732 -14.23877 -14.17024 -14.10564 -14.02916 -13.95182 -13.79768 -13.55296 -13.47709 -13.23920 -13.15245 -12.62107 -12.40207 -12.37952 -12.10870 -12.06370 -11.29043 -11.01855 -10.96830 -10.81812 -10.70030 -10.45475 -10.31545 -10.03203 -9.97451 -9.70266 -9.62438 -9.24477 -8.62693 -8.52481 -5.49694 -2.78720 -2.03220 -1.04076 -0.88387 -0.20365 -0.16915 0.34512 0.59140 1.38094 1.55964 1.73909 1.90208 2.14789 2.56712 2.73755 3.25290 3.32511 3.40867 3.50549 3.65913 3.75199 3.99267 4.09440 4.14689 4.27855 4.31416 4.40347 4.47030 4.50507 4.71607 4.76971 4.78561 4.84400 5.25348 5.35811 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.016868 B = 0.004607 C = 0.004437 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1659.535846 B = 6075.863516 C = 6308.936203 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.271 6.271 2 C 0.539 3.461 3 O -0.260 6.260 4 C 0.222 3.778 5 N -0.929 5.929 6 S 2.688 3.312 7 O -0.926 6.926 8 O -0.882 6.882 9 C -0.665 4.665 10 C -0.030 4.030 11 C -0.060 4.060 12 C -0.091 4.091 13 C 0.396 3.604 14 F -0.279 7.279 15 F -0.602 7.602 16 F -0.586 7.586 17 F -0.565 7.565 18 F -0.602 7.602 19 C -0.048 4.048 20 C -0.126 4.126 21 C -0.105 4.105 22 C -0.082 4.082 23 H 0.481 0.519 24 H 0.239 0.761 25 H 0.232 0.768 26 H 0.128 0.872 27 H 0.134 0.866 28 H 0.113 0.887 29 H 0.224 0.776 30 H 0.118 0.882 31 H 0.215 0.785 32 H 0.208 0.792 33 H 0.171 0.829 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -29.075 28.102 -41.839 58.186 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 -0.160 6.160 2 C 0.340 3.660 3 O -0.150 6.150 4 C 0.103 3.897 5 N -0.691 5.691 6 S 2.776 3.224 7 O -0.916 6.916 8 O -0.872 6.872 9 C -0.749 4.749 10 C -0.048 4.048 11 C -0.078 4.078 12 C -0.110 4.110 13 C 0.385 3.615 14 F -0.279 7.279 15 F -0.599 7.599 16 F -0.584 7.584 17 F -0.563 7.563 18 F -0.597 7.597 19 C -0.067 4.067 20 C -0.164 4.164 21 C -0.142 4.142 22 C -0.120 4.120 23 H 0.330 0.670 24 H 0.255 0.745 25 H 0.249 0.751 26 H 0.146 0.854 27 H 0.152 0.848 28 H 0.131 0.869 29 H 0.241 0.759 30 H 0.137 0.863 31 H 0.231 0.769 32 H 0.225 0.775 33 H 0.189 0.811 Dipole moment (debyes) X Y Z Total from point charges -28.970 29.612 -41.493 58.633 hybrid contribution 2.489 -2.237 1.839 3.819 sum -26.481 27.375 -39.654 54.983 Atomic orbital electron populations 1.91390 1.07060 1.54828 1.62680 1.22394 0.87830 0.81313 0.74502 1.91527 1.61099 0.97698 1.64654 1.30857 0.83804 0.61517 1.13481 1.57869 1.14853 1.60495 1.35932 1.03045 0.73962 0.73051 0.72368 1.93782 1.29144 1.85276 1.83371 1.93801 1.70543 1.38921 1.83892 1.30763 1.05316 1.14636 1.24222 1.21911 0.91480 0.97725 0.93677 1.21996 1.01257 0.88893 0.95646 1.22315 0.89735 1.00077 0.98877 1.25058 0.77068 0.68653 0.90743 1.99918 1.48107 1.88937 1.90893 1.99895 1.78121 1.98441 1.83475 1.99896 1.88995 1.96626 1.72874 1.99872 1.64510 1.93419 1.98465 1.99886 1.68217 1.93568 1.98056 1.20917 1.01591 0.89974 0.94229 1.26834 1.08685 0.76112 1.04751 1.24321 1.08954 0.89209 0.91764 1.25541 1.14560 0.81018 0.90896 0.66961 0.74492 0.75137 0.85414 0.84809 0.86881 0.75947 0.86329 0.76919 0.77470 0.81129 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 403. 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 -0.27 3.02 17.06 19.06 0.33 3.35 16 2 C 0.54 -5.84 6.43 71.24 0.46 -5.38 16 3 O -0.26 0.74 15.21 26.13 0.40 1.14 16 4 C 0.22 -3.30 1.28 3.38 0.00 -3.29 16 5 N -0.93 6.05 5.38 -153.08 -0.82 5.23 16 6 S 2.69 29.78 5.72 -56.49 -0.32 29.46 16 7 O -0.93 -22.71 17.28 -128.00 -2.21 -24.92 16 8 O -0.88 -7.34 13.75 -118.90 -1.63 -8.98 16 9 C -0.66 -15.45 4.38 22.27 0.10 -15.35 16 10 C -0.03 -0.38 7.24 22.27 0.16 -0.22 16 11 C -0.06 -1.31 10.05 22.27 0.22 -1.09 16 12 C -0.09 -4.58 8.62 22.27 0.19 -4.39 16 13 C 0.40 26.83 4.82 22.27 0.11 26.94 16 14 F -0.28 -32.21 16.66 44.97 0.75 -31.46 16 15 F -0.60 -64.57 15.32 44.97 0.69 -63.88 16 16 F -0.59 -58.95 15.30 44.97 0.69 -58.26 16 17 F -0.57 -57.71 15.31 44.97 0.69 -57.02 16 18 F -0.60 -64.59 15.32 44.97 0.69 -63.90 16 19 C -0.05 -2.36 8.10 22.27 0.18 -2.18 16 20 C -0.13 1.89 6.77 31.12 0.21 2.10 16 21 C -0.10 2.01 7.99 31.12 0.25 2.26 16 22 C -0.08 2.14 7.34 31.12 0.23 2.37 16 23 H 0.48 -6.53 8.76 -96.74 -0.85 -7.38 16 24 H 0.24 -1.06 7.62 -2.91 -0.02 -1.09 16 25 H 0.23 1.69 8.06 -2.91 -0.02 1.67 16 26 H 0.13 7.56 7.40 -2.91 -0.02 7.54 16 27 H 0.13 7.82 6.96 -2.91 -0.02 7.80 16 28 H 0.11 -0.54 4.11 -2.39 -0.01 -0.55 16 29 H 0.22 -5.55 7.44 -2.39 -0.02 -5.57 16 30 H 0.12 -1.50 8.14 -2.39 -0.02 -1.52 16 31 H 0.21 -5.34 8.14 -2.39 -0.02 -5.36 16 32 H 0.21 -7.01 8.09 -2.39 -0.02 -7.03 16 33 H 0.17 -5.18 8.09 -2.39 -0.02 -5.20 16 Total: -1.00 -284.47 308.14 0.31 -284.17 By element: Atomic # 1 Polarization: -15.65 SS G_CDS: -1.04 Total: -16.69 kcal Atomic # 6 Polarization: -0.34 SS G_CDS: 2.11 Total: 1.77 kcal Atomic # 7 Polarization: 6.05 SS G_CDS: -0.82 Total: 5.23 kcal Atomic # 8 Polarization: -26.29 SS G_CDS: -3.12 Total: -29.41 kcal Atomic # 9 Polarization: -278.03 SS G_CDS: 3.50 Total: -274.52 kcal Atomic # 16 Polarization: 29.78 SS G_CDS: -0.32 Total: 29.46 kcal Total: -284.47 0.31 -284.17 kcal The number of atoms in the molecule is 33 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. REAL300007653633.mol2 34 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 512.089 kcal (2) G-P(sol) polarization free energy of solvation -284.474 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 227.615 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.305 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -284.169 kcal (6) G-S(sol) free energy of system = (1) + (5) 227.920 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.16 seconds