Wall clock time and date at job start Mon Jan 13 2020 20:02:09 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 1.53006 * 1 3 3 C 1.52999 * 109.46623 * 2 1 4 4 C 1.52997 * 109.47127 * 119.99936 * 2 1 3 5 5 N 1.46500 * 109.47007 * 60.00219 * 4 2 1 6 6 S 1.65597 * 120.00032 * 214.99761 * 5 4 2 7 7 O 1.42100 * 106.40417 * 178.54099 * 6 5 4 8 8 O 1.42098 * 106.40317 * 311.46119 * 6 5 4 9 9 C 1.76205 * 107.21670 * 65.00148 * 6 5 4 10 10 C 1.38212 * 119.99814 * 270.27247 * 9 6 5 11 11 C 1.38257 * 119.99521 * 180.02562 * 10 9 6 12 12 C 1.38214 * 120.00604 * 359.97438 * 11 10 9 13 13 C 1.38257 * 119.99648 * 359.97438 * 12 11 10 14 Xx 1.80997 * 120.00103 * 179.97438 * 13 12 11 15 14 F 8.25773 * 27.84739 * 134.00927 * 2 1 3 16 15 F 1.61000 * 90.00086 * 315.00227 * 14 13 12 17 16 F 1.60996 * 90.00147 * 134.99800 * 14 13 12 18 17 F 1.61007 * 89.99812 * 45.00045 * 14 13 12 19 18 F 1.60997 * 90.00090 * 225.00079 * 14 13 12 20 19 C 1.38215 * 120.00018 * 359.81872 * 13 12 11 21 20 C 1.50696 * 109.47242 * 180.02562 * 4 2 1 22 21 O 1.21927 * 119.99901 * 90.00020 * 21 4 2 23 22 O 1.21918 * 120.00647 * 270.00594 * 21 4 2 24 23 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 25 24 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 26 25 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 27 26 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 28 27 H 1.09001 * 109.47362 * 60.00551 * 3 2 1 29 28 H 1.09002 * 109.46716 * 179.97438 * 3 2 1 30 29 H 1.09000 * 109.47486 * 299.99829 * 3 2 1 31 30 H 1.08996 * 109.46952 * 300.00302 * 4 2 1 32 31 H 0.97008 * 120.00148 * 35.00022 * 5 4 2 33 32 H 1.07994 * 120.00077 * 359.97438 * 10 9 6 34 33 H 1.08006 * 119.99350 * 179.97438 * 11 10 9 35 34 H 1.07996 * 120.00338 * 179.97438 * 12 11 10 36 35 H 1.08004 * 120.00144 * 180.02562 * 20 13 12 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 1.5301 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0401 -0.7212 1.2492 5 7 1.5518 -2.1025 1.2492 6 16 1.1580 -2.8415 2.6778 7 8 0.6925 -4.1415 2.3422 8 8 2.2454 -2.6097 3.5626 9 6 -0.2227 -1.9767 3.3492 10 6 -0.0204 -0.9004 4.1924 11 6 -1.1038 -0.2222 4.7196 12 6 -2.3890 -0.6201 4.4029 13 6 -2.5913 -1.6960 3.5585 14 9 -5.7714 -2.6800 2.7743 15 9 -4.6960 -2.0863 4.6926 16 9 -3.8527 -2.3485 1.5961 17 9 -4.6903 -0.6813 2.9009 18 9 -3.8582 -3.7536 3.3877 19 6 -1.5083 -2.3713 3.0281 20 6 3.5470 -0.7207 1.2496 21 8 4.1562 0.1939 1.7778 22 8 4.1572 -1.6347 0.7216 23 1 -0.3633 -1.0277 -0.0005 24 1 -0.3633 0.5138 0.8899 25 1 -0.3633 0.5138 -0.8900 26 1 1.8933 -0.5138 -0.8900 27 1 1.6767 1.9563 0.8900 28 1 3.1300 1.4425 0.0005 29 1 1.6766 1.9564 -0.8900 30 1 1.6767 -0.2074 2.1392 31 1 1.4591 -2.5842 0.4123 32 1 0.9838 -0.5898 4.4402 33 1 -0.9457 0.6185 5.3788 34 1 -3.2352 -0.0905 4.8150 35 1 -1.6663 -3.2116 2.3682 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300007567060.mol2 36 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 20:02:09 Heat of formation + Delta-G solvation = 158.745343 kcal Electronic energy + Delta-G solvation = -33083.566778 eV Core-core repulsion = 27410.241691 eV Total energy + Delta-G solvation = -5673.325087 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 15.20 seconds Orbital eigenvalues (eV) -44.39777 -44.26691 -44.17209 -44.08143 -43.61790 -41.21628 -40.16673 -38.58356 -37.23146 -37.14922 -34.86702 -33.80466 -33.34704 -32.68191 -28.09000 -27.21542 -25.19619 -24.19583 -21.89073 -20.73806 -20.37108 -19.29210 -18.65039 -17.82481 -17.67907 -17.16315 -16.67708 -16.05143 -15.80804 -15.76147 -15.48501 -15.26690 -15.22275 -15.09853 -14.78503 -14.56489 -14.45404 -14.22986 -14.20962 -14.14440 -14.13328 -13.78115 -13.74754 -13.69979 -13.62997 -13.60828 -13.52062 -13.44711 -13.35419 -13.29027 -12.91552 -12.54838 -12.29612 -12.05675 -11.89820 -11.86139 -11.64356 -11.55408 -11.41821 -11.31716 -11.03281 -10.20425 -10.05670 -9.13759 -5.27399 -4.81990 -3.41821 -1.28226 -0.97651 -0.87631 1.39601 1.80652 2.36609 2.48605 2.66359 3.06441 3.10084 3.17326 3.32071 3.56097 3.91608 4.00722 4.05384 4.08768 4.11315 4.21691 4.42346 4.44900 4.57596 4.70685 4.77268 4.84171 4.88494 5.02867 5.13444 5.24190 5.45220 5.53810 5.97097 8.20535 8.48638 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.015588 B = 0.004319 C = 0.004065 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1795.817445 B = 6481.009554 C = 6886.790636 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.141 4.141 2 C -0.088 4.088 3 C -0.140 4.140 4 C 0.106 3.894 5 N -1.082 6.082 6 S 2.700 3.300 7 O -0.968 6.968 8 O -0.964 6.964 9 C -0.624 4.624 10 C -0.005 4.005 11 C -0.033 4.033 12 C -0.044 4.044 13 C 0.323 3.677 14 F -0.203 7.203 15 F -0.158 7.158 16 F -0.164 7.164 17 F -0.149 7.149 18 F -0.175 7.175 19 C -0.022 4.022 20 C 0.468 3.532 21 O -0.729 6.729 22 O -0.732 6.732 23 H 0.060 0.940 24 H 0.072 0.928 25 H 0.072 0.928 26 H 0.060 0.940 27 H 0.070 0.930 28 H 0.023 0.977 29 H 0.078 0.922 30 H 0.106 0.894 31 H 0.426 0.574 32 H 0.196 0.804 33 H 0.250 0.750 34 H 0.220 0.780 35 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.469 6.438 7.758 17.635 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 -0.198 4.198 2 C -0.108 4.108 3 C -0.198 4.198 4 C -0.003 4.003 5 N -0.844 5.844 6 S 2.787 3.213 7 O -0.958 6.958 8 O -0.954 6.954 9 C -0.709 4.709 10 C -0.024 4.024 11 C -0.050 4.050 12 C -0.061 4.061 13 C 0.317 3.683 14 F -0.203 7.203 15 F -0.156 7.156 16 F -0.162 7.162 17 F -0.148 7.148 18 F -0.174 7.174 19 C -0.040 4.040 20 C 0.306 3.694 21 O -0.647 6.647 22 O -0.649 6.649 23 H 0.079 0.921 24 H 0.091 0.909 25 H 0.091 0.909 26 H 0.078 0.922 27 H 0.089 0.911 28 H 0.043 0.957 29 H 0.097 0.903 30 H 0.124 0.876 31 H 0.263 0.737 32 H 0.213 0.787 33 H 0.266 0.734 34 H 0.237 0.763 35 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges -13.582 5.827 8.309 16.955 hybrid contribution -1.598 -0.734 -1.036 2.042 sum -15.181 5.093 7.273 17.586 Atomic orbital electron populations 1.21865 0.91823 1.02649 1.03477 1.21163 0.97775 0.96315 0.95593 1.21748 1.00092 0.94976 1.02970 1.21959 0.96406 0.80496 1.01451 1.54974 1.79870 1.24811 1.24789 1.01771 0.73561 0.72856 0.73075 1.93589 1.82239 1.36199 1.83749 1.93655 1.50249 1.85611 1.65837 1.31459 1.08895 1.15185 1.15336 1.22206 1.04840 0.87996 0.87318 1.22409 0.82798 1.00899 0.98877 1.22845 1.01465 0.90525 0.91281 1.27521 0.39159 0.97602 1.04004 2.00000 1.99857 1.68571 1.51887 1.99921 1.96955 1.91233 1.27522 1.99919 1.90003 1.83014 1.43285 1.99920 1.96578 1.41520 1.76797 1.99921 1.91287 1.58810 1.67344 1.21269 0.84889 1.00170 0.97720 1.19405 0.89791 0.82554 0.77655 1.90608 1.72471 1.44593 1.57011 1.90592 1.72700 1.44790 1.56846 0.92054 0.90873 0.90868 0.92161 0.91063 0.95727 0.90322 0.87648 0.73737 0.78692 0.73393 0.76335 0.79506 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 330. 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 -0.14 -2.98 9.04 71.98 0.65 -2.33 16 2 C -0.09 -2.78 2.61 -10.79 -0.03 -2.81 16 3 C -0.14 -4.40 8.83 71.98 0.64 -3.77 16 4 C 0.11 4.07 2.22 44.24 0.10 4.17 16 5 N -1.08 -36.42 4.38 -172.53 -0.76 -37.18 16 6 S 2.70 82.43 5.65 -56.49 -0.32 82.11 16 7 O -0.97 -32.48 17.28 -128.00 -2.21 -34.69 16 8 O -0.96 -37.21 17.05 -128.00 -2.18 -39.39 16 9 C -0.62 -11.73 5.82 22.27 0.13 -11.60 16 10 C -0.01 -0.06 8.88 22.27 0.20 0.14 16 11 C -0.03 -0.07 10.05 22.27 0.22 0.15 16 12 C -0.04 -0.32 8.62 22.27 0.19 -0.13 16 13 C 0.32 5.81 4.82 22.27 0.11 5.92 16 14 F -0.20 -7.98 16.66 44.97 0.75 -7.23 16 15 F -0.16 -4.46 15.32 44.97 0.69 -3.77 16 16 F -0.16 -5.28 15.30 44.97 0.69 -4.59 16 17 F -0.15 -4.14 15.31 44.97 0.69 -3.45 16 18 F -0.18 -5.88 15.32 44.97 0.69 -5.19 16 19 C -0.02 -0.42 8.10 22.27 0.18 -0.24 16 20 C 0.47 27.15 6.39 71.23 0.45 27.61 16 21 O -0.73 -46.96 17.01 19.03 0.32 -46.64 16 22 O -0.73 -48.65 17.59 19.06 0.34 -48.32 16 23 H 0.06 1.21 7.61 -2.39 -0.02 1.20 16 24 H 0.07 1.21 8.14 -2.39 -0.02 1.19 16 25 H 0.07 1.34 8.14 -2.39 -0.02 1.32 16 26 H 0.06 2.09 8.14 -2.39 -0.02 2.07 16 27 H 0.07 1.93 8.14 -2.39 -0.02 1.91 16 28 H 0.02 1.00 6.64 -2.39 -0.02 0.98 16 29 H 0.08 1.95 8.14 -2.39 -0.02 1.93 16 30 H 0.11 3.31 7.21 -2.39 -0.02 3.29 16 31 H 0.43 13.23 8.84 -96.74 -0.85 12.38 16 32 H 0.20 2.02 7.62 -2.91 -0.02 2.00 16 33 H 0.25 -2.20 8.06 -2.91 -0.02 -2.23 16 34 H 0.22 0.50 7.40 -2.91 -0.02 0.48 16 35 H 0.19 3.94 6.96 -2.91 -0.02 3.92 16 Total: -1.00 -101.22 333.27 0.45 -100.77 By element: Atomic # 1 Polarization: 31.55 SS G_CDS: -1.09 Total: 30.46 kcal Atomic # 6 Polarization: 14.27 SS G_CDS: 2.84 Total: 17.11 kcal Atomic # 7 Polarization: -36.42 SS G_CDS: -0.76 Total: -37.18 kcal Atomic # 8 Polarization: -165.31 SS G_CDS: -3.74 Total: -169.04 kcal Atomic # 9 Polarization: -27.73 SS G_CDS: 3.50 Total: -24.23 kcal Atomic # 16 Polarization: 82.43 SS G_CDS: -0.32 Total: 82.11 kcal Total: -101.22 0.45 -100.77 kcal The number of atoms in the molecule is 35 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. REAL300007567060.mol2 36 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 259.515 kcal (2) G-P(sol) polarization free energy of solvation -101.215 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 158.300 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.445 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.770 kcal (6) G-S(sol) free energy of system = (1) + (5) 158.745 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.20 seconds