Wall clock time and date at job start Tue Jan 14 2020 11:44:06 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 1.21277 * 1 3 3 C 1.50700 * 120.00367 * 2 1 4 4 S 1.80993 * 109.46935 * 0.02562 * 3 2 1 5 5 C 1.76196 * 100.00102 * 179.97438 * 4 3 2 6 6 N 1.30184 * 125.68014 * 0.30726 * 5 4 3 7 7 N 1.40166 * 108.03963 * 180.02562 * 6 5 4 8 8 C 1.34911 * 107.40610 * 359.97438 * 7 6 5 9 9 O 1.21829 * 126.21123 * 180.02562 * 8 7 6 10 10 N 1.34788 * 107.57524 * 359.72844 * 8 7 6 11 11 N 1.34780 * 119.99751 * 179.72799 * 2 1 3 12 12 C 1.39924 * 120.00050 * 355.36221 * 11 2 1 13 13 C 1.38848 * 120.07069 * 35.33861 * 12 11 2 14 14 C 1.38131 * 119.93132 * 179.97438 * 13 12 11 15 15 C 1.38264 * 120.06716 * 0.02562 * 14 13 12 16 16 C 1.38298 * 120.14445 * 359.97398 * 15 14 13 17 Xx 1.80998 * 119.96584 * 179.97438 * 16 15 14 18 17 F 7.80807 * 98.77625 * 159.85866 * 2 1 3 19 18 F 1.60997 * 90.00103 * 315.00259 * 17 16 15 20 19 F 1.61004 * 89.99873 * 135.00017 * 17 16 15 21 20 F 1.61005 * 89.99949 * 45.00503 * 17 16 15 22 21 F 1.60998 * 90.00027 * 225.00244 * 17 16 15 23 22 C 1.38092 * 120.06935 * 359.74735 * 16 15 14 24 23 H 1.09000 * 109.47066 * 120.00072 * 3 2 1 25 24 H 1.08999 * 109.47579 * 240.00086 * 3 2 1 26 25 H 0.96995 * 126.30087 * 179.97438 * 7 6 5 27 26 H 0.97006 * 119.99884 * 175.35921 * 11 2 1 28 27 H 1.07997 * 120.03416 * 359.95859 * 13 12 11 29 28 H 1.07997 * 119.96672 * 180.02562 * 14 13 12 30 29 H 1.08003 * 119.92645 * 179.97438 * 15 14 13 31 30 H 1.07996 * 120.04008 * 179.97438 * 23 16 15 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 1.2128 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 16 0.7903 2.6808 0.0008 5 6 1.9103 4.0409 0.0014 6 7 3.2093 3.9548 -0.0044 7 7 3.7306 5.2559 -0.0008 8 6 2.6857 6.1093 0.0066 9 8 2.7500 7.3259 0.0111 10 7 1.5576 5.3715 0.0017 11 7 1.8866 -1.1672 0.0055 12 6 1.1904 -2.3765 0.1093 13 6 -0.0519 -2.5181 -0.4945 14 6 -0.7365 -3.7133 -0.3907 15 6 -0.1860 -4.7680 0.3139 16 6 1.0512 -4.6302 0.9164 17 9 2.4041 -7.2447 2.6571 18 9 0.3466 -6.2740 2.5503 19 9 3.1872 -5.7534 1.1261 20 9 1.3552 -7.0186 0.6496 21 9 2.1786 -5.0088 3.0268 22 6 1.7431 -3.4398 0.8115 23 1 2.5930 1.3627 0.8900 24 1 2.5930 1.3628 -0.8900 25 1 4.6698 5.4983 -0.0033 26 1 2.8543 -1.1690 -0.0624 27 1 -0.4827 -1.6944 -1.0444 28 1 -1.7026 -3.8242 -0.8604 29 1 -0.7235 -5.7014 0.3940 30 1 2.7090 -3.3326 1.2825 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300024348476.mol2 31 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:44:06 Heat of formation + Delta-G solvation = 339.727153 kcal Electronic energy + Delta-G solvation = -28168.341031 eV Core-core repulsion = 22714.809753 eV Total energy + Delta-G solvation = -5453.531278 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 343.038 amu Computer time = 16.59 seconds Orbital eigenvalues (eV) -44.76890 -41.92350 -41.06193 -40.20998 -40.10209 -40.03221 -39.93005 -39.91829 -39.64681 -36.18416 -35.05726 -33.38364 -32.30752 -31.80407 -29.97365 -25.94183 -24.46845 -23.98345 -23.67072 -21.67146 -20.94576 -19.60774 -18.79010 -18.73651 -18.31606 -18.02911 -17.48641 -17.11255 -16.27789 -16.12831 -15.84527 -15.58093 -15.28947 -14.83382 -14.49387 -14.03352 -13.62914 -13.29460 -13.16559 -12.90342 -12.74856 -12.41278 -11.83579 -11.73757 -11.58793 -11.56791 -10.93000 -10.82171 -10.70070 -10.57293 -10.27930 -10.10872 -10.02553 -9.84150 -9.75968 -9.50807 -9.43244 -9.21662 -9.16135 -9.12862 -8.12866 -5.12868 -2.64522 -1.65811 -0.88031 -0.85723 -0.74806 -0.09056 -0.06325 0.19647 0.83804 1.12915 1.57720 1.75751 2.37615 2.55417 2.65132 2.89582 3.57208 3.68267 3.80606 3.88179 3.97991 4.06410 4.17691 4.24180 4.74118 4.89027 4.97419 5.10667 5.21588 5.32291 5.68629 5.69864 6.08752 6.69650 Molecular weight = 343.04amu Principal moments of inertia in cm(-1) A = 0.025896 B = 0.002199 C = 0.002099 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1080.994283 B =12729.348551 C =13336.785071 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.534 6.534 2 C 0.538 3.462 3 C -0.292 4.292 4 S 0.806 5.194 5 C 0.092 3.908 6 N 0.119 4.881 7 N -0.307 5.307 8 C 0.587 3.413 9 O -0.366 6.366 10 N -0.525 5.525 11 N -0.629 5.629 12 C 0.186 3.814 13 C -0.110 4.110 14 C -0.044 4.044 15 C -0.178 4.178 16 C 0.449 3.551 17 F -0.358 7.358 18 F -0.589 7.589 19 F -0.579 7.579 20 F -0.582 7.582 21 F -0.588 7.588 22 C -0.177 4.177 23 H 0.226 0.774 24 H 0.242 0.758 25 H 0.497 0.503 26 H 0.440 0.560 27 H 0.219 0.781 28 H 0.210 0.790 29 H 0.112 0.888 30 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.647 74.363 -22.094 77.593 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 -0.411 6.411 2 C 0.325 3.675 3 C -0.442 4.442 4 S 1.046 4.954 5 C -0.279 4.279 6 N 0.227 4.773 7 N -0.092 5.092 8 C 0.279 3.721 9 O -0.231 6.231 10 N -0.289 5.289 11 N -0.277 5.277 12 C 0.091 3.909 13 C -0.129 4.129 14 C -0.061 4.061 15 C -0.197 4.197 16 C 0.439 3.561 17 F -0.358 7.358 18 F -0.586 7.586 19 F -0.576 7.576 20 F -0.580 7.580 21 F -0.585 7.585 22 C -0.197 4.197 23 H 0.242 0.758 24 H 0.259 0.741 25 H 0.358 0.642 26 H 0.281 0.719 27 H 0.235 0.765 28 H 0.227 0.773 29 H 0.130 0.870 30 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges -0.706 75.152 -22.079 78.331 hybrid contribution 3.623 -2.262 1.616 4.567 sum 2.917 72.889 -20.463 75.763 Atomic orbital electron populations 1.90901 1.14090 1.86728 1.49396 1.19863 0.87528 0.84304 0.75833 1.25813 1.06619 0.92868 1.18929 1.88159 0.93104 0.81262 1.32853 1.30261 0.94077 1.04213 0.99389 1.78247 1.11617 1.03287 0.84147 1.51693 1.17574 1.03345 1.36563 1.20558 0.81999 0.88819 0.80771 1.91237 1.85043 1.10753 1.36049 1.75578 1.21672 0.97808 1.33827 1.42945 1.12472 1.01524 1.70733 1.16827 0.93887 0.84277 0.95940 1.21827 0.92692 0.98688 0.99664 1.21582 1.01600 0.88236 0.94712 1.21898 0.93697 1.03624 1.00475 1.24625 0.86627 0.62798 0.82053 2.00000 1.87896 1.93887 1.54011 1.99880 1.78363 1.91147 1.89241 1.99875 1.85368 1.97986 1.74392 1.99879 1.99916 1.92806 1.65397 1.99876 1.95393 1.81176 1.82054 1.21153 1.04414 0.90237 1.03873 0.75751 0.74137 0.64191 0.71940 0.76450 0.77337 0.86962 0.84828 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 459. 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 -0.53 -0.78 13.31 -3.02 -0.04 -0.82 16 2 C 0.54 -2.81 7.69 87.66 0.67 -2.14 16 3 C -0.29 7.41 5.67 71.24 0.40 7.81 16 4 S 0.81 -20.95 21.45 -56.49 -1.21 -22.16 16 5 C 0.09 -2.31 8.33 179.50 1.49 -0.81 16 6 N 0.12 -3.49 11.98 -56.74 -0.68 -4.17 16 7 N -0.31 8.30 7.39 -184.36 -1.36 6.93 16 8 C 0.59 -9.21 9.41 179.01 1.68 -7.52 16 9 O -0.37 2.26 18.06 -4.76 -0.09 2.17 16 10 N -0.52 8.17 11.63 -323.75 -3.77 4.40 16 11 N -0.63 -4.96 5.34 -303.51 -1.62 -6.58 16 12 C 0.19 5.57 6.29 38.15 0.24 5.81 16 13 C -0.11 -2.75 8.70 22.39 0.19 -2.56 16 14 C -0.04 -1.56 10.04 22.25 0.22 -1.34 16 15 C -0.18 -11.20 8.62 22.29 0.19 -11.00 16 16 C 0.45 34.96 4.82 22.25 0.11 35.07 16 17 F -0.36 -44.73 16.66 44.97 0.75 -43.99 16 18 F -0.59 -67.80 15.31 44.97 0.69 -67.12 16 19 F -0.58 -64.37 15.30 44.97 0.69 -63.68 16 20 F -0.58 -66.89 15.31 44.97 0.69 -66.20 16 21 F -0.59 -65.58 15.32 44.97 0.69 -64.89 16 22 C -0.18 -10.00 8.54 22.39 0.19 -9.81 16 23 H 0.23 -7.19 8.14 -2.40 -0.02 -7.21 16 24 H 0.24 -8.69 8.14 -2.40 -0.02 -8.71 16 25 H 0.50 -16.89 8.96 -213.28 -1.91 -18.81 16 26 H 0.44 0.53 8.82 -92.70 -0.82 -0.28 16 27 H 0.22 2.46 6.24 -2.91 -0.02 2.44 16 28 H 0.21 4.81 8.06 -2.91 -0.02 4.79 16 29 H 0.11 8.16 7.39 -2.91 -0.02 8.14 16 30 H 0.13 8.30 7.39 -2.91 -0.02 8.28 16 Total: -1.00 -321.25 308.31 -2.71 -323.96 By element: Atomic # 1 Polarization: -8.51 SS G_CDS: -2.85 Total: -11.36 kcal Atomic # 6 Polarization: 8.10 SS G_CDS: 5.41 Total: 13.50 kcal Atomic # 7 Polarization: 8.01 SS G_CDS: -7.43 Total: 0.58 kcal Atomic # 8 Polarization: 1.48 SS G_CDS: -0.13 Total: 1.35 kcal Atomic # 9 Polarization: -309.38 SS G_CDS: 3.50 Total: -305.87 kcal Atomic # 16 Polarization: -20.95 SS G_CDS: -1.21 Total: -22.16 kcal Total: -321.25 -2.71 -323.96 kcal The number of atoms in the molecule is 30 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. REAL300024348476.mol2 31 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 663.690 kcal (2) G-P(sol) polarization free energy of solvation -321.253 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 342.437 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.710 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -323.963 kcal (6) G-S(sol) free energy of system = (1) + (5) 339.727 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.59 seconds