Wall clock time and date at job start Thu Jan 16 2020 20:47:50 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 O 1.42903 * 1 3 3 C 1.42901 * 114.00142 * 2 1 4 4 C 1.53000 * 109.47079 * 180.02562 * 3 2 1 5 5 C 1.53005 * 109.47358 * 66.30444 * 4 3 2 6 6 N 1.46503 * 109.47152 * 186.30066 * 4 3 2 7 7 S 1.65597 * 120.00090 * 317.91193 * 6 4 3 8 8 O 1.42104 * 106.40292 * 52.34442 * 7 6 4 9 9 O 1.42103 * 106.40333 * 185.26225 * 7 6 4 10 10 C 1.76198 * 107.21786 * 298.80303 * 7 6 4 11 11 C 1.38229 * 120.00283 * 277.11830 * 10 7 6 12 12 C 1.38230 * 120.00497 * 180.02562 * 11 10 7 13 13 C 1.38233 * 119.99902 * 359.97438 * 12 11 10 14 Xx 1.80997 * 120.00366 * 179.97438 * 13 12 11 15 14 F 9.13566 * 107.72790 * 284.47999 * 2 1 3 16 15 F 1.61000 * 90.00366 * 134.99826 * 14 13 12 17 16 F 1.61005 * 89.99834 * 315.00057 * 14 13 12 18 17 F 1.60996 * 90.00240 * 225.00048 * 14 13 12 19 18 F 1.61003 * 89.99960 * 44.99865 * 14 13 12 20 19 C 1.38242 * 119.99945 * 359.95311 * 13 12 11 21 20 C 1.38234 * 119.99736 * 96.84899 * 10 7 6 22 21 C 1.50698 * 109.47176 * 306.30206 * 4 3 2 23 22 O 1.21928 * 119.99654 * 65.91501 * 22 4 3 24 23 O 1.21923 * 120.00211 * 245.91574 * 22 4 3 25 24 H 1.09001 * 109.47222 * 59.99475 * 1 2 3 26 25 H 1.08993 * 109.47080 * 180.02562 * 1 2 3 27 26 H 1.08998 * 109.46380 * 300.00004 * 1 2 3 28 27 H 1.09002 * 109.46994 * 299.99798 * 3 2 1 29 28 H 1.08992 * 109.47236 * 60.00043 * 3 2 1 30 29 H 1.08998 * 109.47107 * 53.70145 * 5 4 3 31 30 H 1.09000 * 109.47350 * 173.70523 * 5 4 3 32 31 H 1.09002 * 109.46691 * 293.70903 * 5 4 3 33 32 H 0.97000 * 119.99769 * 137.91130 * 6 4 3 34 33 H 1.08009 * 119.99686 * 359.97438 * 11 10 7 35 34 H 1.07995 * 120.00393 * 179.97438 * 12 11 10 36 35 H 1.07999 * 119.99935 * 180.02562 * 20 13 12 37 36 H 1.07999 * 120.00282 * 0.20646 * 21 10 7 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 8 1.4290 0.0000 0.0000 3 6 2.0103 1.3055 0.0000 4 6 3.5355 1.1846 -0.0006 5 6 3.9977 0.5666 -1.3219 6 7 4.1308 2.5146 0.1509 7 16 3.5029 3.8024 -0.6794 8 8 2.1100 3.8204 -0.3983 9 8 4.3622 4.9042 -0.4208 10 6 3.6593 3.4419 -2.3970 11 6 4.8539 3.6853 -3.0484 12 6 4.9765 3.4030 -4.3960 13 6 3.9045 2.8767 -5.0922 14 9 4.2108 2.1758 -8.4254 15 9 3.3401 1.0885 -6.6259 16 9 4.7893 3.9267 -7.0878 17 9 2.6341 3.1937 -7.1302 18 9 5.4953 1.8216 -6.5835 19 6 2.7102 2.6318 -4.4404 20 6 2.5890 2.9104 -3.0919 21 6 3.9703 0.3062 1.1440 22 8 3.6729 -0.8763 1.1521 23 8 4.6194 0.7778 2.0620 24 1 -0.3634 0.5139 -0.8899 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3632 0.5138 0.8900 27 1 1.6887 1.8464 -0.8900 28 1 1.6887 1.8463 0.8899 29 1 3.5889 1.1401 -2.1538 30 1 5.0865 0.5830 -1.3695 31 1 3.6467 -0.4635 -1.3835 32 1 4.8929 2.6408 0.7377 33 1 5.6914 4.0970 -2.5045 34 1 5.9097 3.5936 -4.9050 35 1 1.8728 2.2202 -4.9843 36 1 1.6559 2.7192 -2.5828 RHF calculation, no. of doubly occupied orbitals= 67 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017450407.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:47:50 Heat of formation + Delta-G solvation = 181.314695 kcal Electronic energy + Delta-G solvation = -35657.738423 eV Core-core repulsion = 29666.709824 eV Total energy + Delta-G solvation = -5991.028599 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 11.86 seconds Orbital eigenvalues (eV) -44.03323 -41.65976 -40.94391 -40.41816 -40.16102 -40.10158 -40.04430 -39.98129 -39.04221 -38.91521 -38.15712 -37.62083 -32.95587 -32.57753 -32.30878 -29.40755 -27.28114 -26.36320 -24.21587 -24.14021 -22.58686 -21.31424 -20.65014 -19.81480 -19.10631 -18.97940 -18.53660 -17.96839 -17.61395 -17.26978 -17.07102 -16.40085 -16.30564 -15.84155 -15.74911 -15.16777 -15.04717 -14.94111 -14.13022 -14.03018 -13.92906 -13.84183 -13.79281 -13.52670 -13.44349 -13.40104 -12.97777 -12.75285 -12.62737 -12.25818 -12.14212 -12.09386 -11.40155 -11.12268 -11.04193 -10.93747 -10.70097 -10.63930 -10.50276 -10.30279 -10.05351 -9.98274 -9.78889 -9.66091 -9.28215 -8.64890 -8.53075 -6.01905 -2.80406 -1.70358 -1.04964 -0.75492 -0.39955 -0.25848 0.29642 0.53439 1.23646 1.78213 1.90102 2.02429 2.29245 2.44035 2.81200 3.06776 3.28279 3.42251 3.50358 3.63188 3.68309 3.76518 3.84985 4.01614 4.22145 4.27128 4.33767 4.45427 4.49681 4.57087 4.59619 4.63718 4.84236 4.99740 5.21115 5.31131 5.44849 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.013097 B = 0.003851 C = 0.003564 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2137.354666 B = 7270.027161 C = 7854.811673 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.002 3.998 2 O -0.329 6.329 3 C -0.028 4.028 4 C 0.327 3.673 5 C -0.204 4.204 6 N -1.037 6.037 7 S 2.735 3.265 8 O -0.899 6.899 9 O -0.899 6.899 10 C -0.726 4.726 11 C 0.053 3.947 12 C -0.175 4.175 13 C 0.477 3.523 14 F -0.274 7.274 15 F -0.578 7.578 16 F -0.604 7.604 17 F -0.596 7.596 18 F -0.578 7.578 19 C -0.169 4.169 20 C 0.029 3.971 21 C 0.529 3.471 22 O -0.197 6.197 23 O -0.251 6.251 24 H 0.087 0.913 25 H 0.115 0.885 26 H 0.091 0.909 27 H 0.225 0.775 28 H 0.203 0.797 29 H 0.155 0.845 30 H 0.153 0.847 31 H 0.159 0.841 32 H 0.476 0.524 33 H 0.224 0.776 34 H 0.127 0.873 35 H 0.140 0.860 36 H 0.236 0.764 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.360 -6.503 59.479 60.561 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 -0.092 4.092 2 O -0.245 6.245 3 C -0.103 4.103 4 C 0.225 3.775 5 C -0.259 4.259 6 N -0.811 5.811 7 S 2.819 3.181 8 O -0.889 6.889 9 O -0.890 6.890 10 C -0.808 4.808 11 C 0.035 3.965 12 C -0.194 4.194 13 C 0.466 3.534 14 F -0.274 7.274 15 F -0.575 7.575 16 F -0.601 7.601 17 F -0.592 7.592 18 F -0.575 7.575 19 C -0.188 4.188 20 C 0.010 3.990 21 C 0.335 3.665 22 O -0.090 6.090 23 O -0.150 6.150 24 H 0.105 0.895 25 H 0.133 0.867 26 H 0.110 0.890 27 H 0.239 0.761 28 H 0.219 0.781 29 H 0.171 0.829 30 H 0.171 0.829 31 H 0.177 0.823 32 H 0.325 0.675 33 H 0.241 0.759 34 H 0.145 0.855 35 H 0.158 0.842 36 H 0.252 0.748 Dipole moment (debyes) X Y Z Total from point charges -9.568 -6.371 60.180 61.268 hybrid contribution 0.971 -0.567 -3.258 3.446 sum -8.597 -6.937 56.922 57.984 Atomic orbital electron populations 1.23712 0.74221 1.06869 1.04385 1.87939 1.25652 1.22750 1.88140 1.25749 0.85077 0.90568 1.08941 1.25840 0.96844 0.81395 0.73451 1.24558 1.11153 1.09145 0.81041 1.57224 1.47987 1.19228 1.56619 1.01814 0.74230 0.71614 0.70426 1.93686 1.29487 1.83216 1.82485 1.93757 1.67762 1.44257 1.83177 1.31465 1.01067 1.20660 1.27570 1.21255 0.98582 0.89655 0.87039 1.21863 1.00042 1.02025 0.95478 1.25760 0.94933 0.87277 0.45436 1.99919 1.93974 1.99956 1.33559 1.99892 1.99053 1.74570 1.84025 1.99896 1.79695 1.88189 1.92366 1.99886 1.73424 1.95683 1.90161 1.99873 1.79921 1.97385 1.80323 1.21900 0.96746 1.04397 0.95772 1.21447 0.99757 0.90440 0.87307 1.22359 0.77546 0.86111 0.80520 1.91437 1.60568 1.07487 1.49556 1.91468 1.46776 1.64068 1.12638 0.89474 0.86716 0.89010 0.76122 0.78060 0.82883 0.82904 0.82267 0.67525 0.75936 0.85534 0.84245 0.74765 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 210. 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 0.00 -0.02 11.01 113.37 1.25 1.22 16 2 O -0.33 4.10 9.02 -131.66 -1.19 2.91 16 3 C -0.03 0.43 3.41 71.98 0.25 0.68 16 4 C 0.33 -4.51 0.95 2.86 0.00 -4.51 16 5 C -0.20 1.74 8.09 71.98 0.58 2.33 16 6 N -1.04 14.92 5.40 -155.18 -0.84 14.08 16 7 S 2.73 -10.46 5.43 -56.49 -0.31 -10.77 16 8 O -0.90 5.31 13.61 -128.00 -1.74 3.56 16 9 O -0.90 -2.90 17.48 -128.00 -2.24 -5.14 16 10 C -0.73 -8.31 4.22 22.27 0.09 -8.21 16 11 C 0.05 1.16 9.52 22.27 0.21 1.38 16 12 C -0.18 -8.71 8.62 22.27 0.19 -8.52 16 13 C 0.48 31.64 4.82 22.27 0.11 31.74 16 14 F -0.27 -31.55 16.66 44.97 0.75 -30.80 16 15 F -0.58 -58.25 15.31 44.97 0.69 -57.56 16 16 F -0.60 -64.42 15.32 44.97 0.69 -63.73 16 17 F -0.60 -62.61 15.32 44.97 0.69 -61.93 16 18 F -0.58 -59.36 15.30 44.97 0.69 -58.67 16 19 C -0.17 -7.81 8.62 22.27 0.19 -7.61 16 20 C 0.03 0.50 7.12 22.27 0.16 0.66 16 21 C 0.53 -6.87 6.72 71.24 0.48 -6.39 16 22 O -0.20 1.71 16.38 24.72 0.40 2.12 16 23 O -0.25 2.87 16.70 19.05 0.32 3.19 16 24 H 0.09 -1.14 8.14 -2.39 -0.02 -1.16 16 25 H 0.11 -1.34 8.14 -2.39 -0.02 -1.36 16 26 H 0.09 -1.54 8.14 -2.39 -0.02 -1.56 16 27 H 0.23 -3.74 4.22 -2.39 -0.01 -3.75 16 28 H 0.20 -4.72 7.73 -2.39 -0.02 -4.74 16 29 H 0.16 -0.34 4.31 -2.39 -0.01 -0.35 16 30 H 0.15 -1.75 8.14 -2.39 -0.02 -1.77 16 31 H 0.16 -1.69 7.71 -2.39 -0.02 -1.71 16 32 H 0.48 -9.37 7.82 -96.75 -0.76 -10.13 16 33 H 0.22 2.01 7.79 -2.91 -0.02 1.99 16 34 H 0.13 7.55 7.40 -2.91 -0.02 7.53 16 35 H 0.14 7.54 7.40 -2.91 -0.02 7.51 16 36 H 0.24 -0.01 6.00 -2.91 -0.02 -0.03 16 Total: -1.00 -269.93 327.98 0.45 -269.48 By element: Atomic # 1 Polarization: -8.55 SS G_CDS: -0.97 Total: -9.52 kcal Atomic # 6 Polarization: -0.75 SS G_CDS: 3.51 Total: 2.76 kcal Atomic # 7 Polarization: 14.92 SS G_CDS: -0.84 Total: 14.08 kcal Atomic # 8 Polarization: 11.09 SS G_CDS: -4.44 Total: 6.65 kcal Atomic # 9 Polarization: -276.18 SS G_CDS: 3.50 Total: -272.68 kcal Atomic # 16 Polarization: -10.46 SS G_CDS: -0.31 Total: -10.77 kcal Total: -269.93 0.45 -269.48 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. REAL300017450407.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 450.790 kcal (2) G-P(sol) polarization free energy of solvation -269.928 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 180.862 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.453 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -269.475 kcal (6) G-S(sol) free energy of system = (1) + (5) 181.315 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.86 seconds