Wall clock time and date at job start Mon Jan 13 2020 20:15:31 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 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50700 * 109.47432 * 84.99478 * 3 2 1 5 5 O 1.21917 * 119.99856 * 0.02562 * 4 3 2 6 6 O 1.21922 * 120.00060 * 179.97438 * 4 3 2 7 7 S 1.65599 * 120.00145 * 179.97438 * 2 1 3 8 8 O 1.42101 * 106.40069 * 203.54073 * 7 2 1 9 9 O 1.42101 * 106.40241 * 336.46277 * 7 2 1 10 10 C 1.76196 * 107.21563 * 90.00239 * 7 2 1 11 11 C 1.38219 * 120.00195 * 270.27289 * 10 7 2 12 12 C 1.38254 * 120.00216 * 179.97438 * 11 10 7 13 13 C 1.38217 * 119.99931 * 359.97438 * 12 11 10 14 14 C 1.38257 * 119.99804 * 359.97192 * 13 12 11 15 Xx 1.81001 * 119.99377 * 179.97438 * 14 13 12 16 15 F 7.50251 * 134.51080 * 261.49248 * 2 1 3 17 16 F 1.60994 * 90.00309 * 314.99885 * 15 14 13 18 17 F 1.61006 * 89.99912 * 135.00277 * 15 14 13 19 18 F 1.60994 * 90.00296 * 45.00410 * 15 14 13 20 19 F 1.61005 * 89.99925 * 224.99990 * 15 14 13 21 20 C 1.38212 * 120.00276 * 359.81964 * 14 13 12 22 21 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 23 22 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 24 23 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 25 24 H 1.08995 * 109.47319 * 204.99907 * 3 2 1 26 25 H 1.09007 * 109.47165 * 324.99657 * 3 2 1 27 26 H 1.08001 * 119.99341 * 359.97438 * 11 10 7 28 27 H 1.07998 * 119.99920 * 179.97438 * 12 11 10 29 28 H 1.08003 * 119.99742 * 179.97438 * 13 12 11 30 29 H 1.07999 * 119.99647 * 179.97438 * 21 14 13 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.3413 1.7658 1.4154 5 8 1.8756 1.1199 2.3386 6 8 2.9242 2.8134 1.6373 7 16 2.2931 -1.4341 0.0006 8 8 3.5760 -1.1564 0.5450 9 8 1.4114 -2.4063 0.5455 10 6 2.5539 -1.8864 -1.6822 11 6 1.6169 -2.6577 -2.3437 12 6 1.8213 -3.0121 -3.6643 13 6 2.9624 -2.5949 -4.3232 14 6 3.8991 -1.8225 -3.6618 15 9 6.7246 -0.7915 -5.2913 16 9 5.5855 -2.7566 -5.1288 17 9 5.2021 0.2033 -3.9202 18 9 4.5062 -0.8690 -5.8044 19 9 6.2814 -1.6843 -3.2446 20 6 3.6927 -1.4645 -2.3429 21 1 -0.3633 -0.0001 -1.0277 22 1 -0.3633 -0.8900 0.5139 23 1 -0.3634 0.8900 0.5138 24 1 3.1857 1.1178 -0.4343 25 1 1.6501 2.0043 -0.5895 26 1 0.7251 -2.9833 -1.8289 27 1 1.0893 -3.6151 -4.1811 28 1 3.1222 -2.8722 -5.3547 29 1 4.4247 -0.8615 -1.8262 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300007574079.mol2 30 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 20:15:31 Heat of formation + Delta-G solvation = 202.131358 kcal Electronic energy + Delta-G solvation = -28435.977677 eV Core-core repulsion = 23075.609187 eV Total energy + Delta-G solvation = -5360.368490 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 322.036 amu Computer time = 13.15 seconds Orbital eigenvalues (eV) -43.19064 -41.59888 -40.71882 -40.12646 -40.05850 -40.02256 -39.97407 -39.49984 -39.40035 -38.20874 -37.99767 -32.95116 -32.00356 -31.40318 -27.66430 -24.73707 -23.74816 -23.27716 -21.40263 -20.01628 -19.61021 -19.25108 -18.70440 -18.49532 -17.75286 -17.50733 -16.97488 -16.23113 -15.47761 -15.45225 -15.27620 -14.62013 -14.49604 -14.17504 -14.00554 -13.95449 -13.76237 -13.51226 -13.41745 -13.14445 -12.52041 -12.09006 -12.04006 -11.93391 -11.32681 -11.00867 -10.93416 -10.78550 -10.67516 -10.44394 -10.29970 -10.02528 -9.96296 -9.68608 -9.60523 -9.22715 -8.61126 -8.51147 -5.44202 -2.77281 -2.34480 -1.02301 -0.84495 -0.09706 0.15950 0.28385 0.83073 1.36791 1.68841 2.05224 2.20382 2.75748 3.20793 3.28172 3.37150 3.48795 3.56918 3.84149 4.04278 4.14847 4.20277 4.37396 4.49727 4.53978 4.65369 4.87811 4.98362 5.31358 5.38517 Molecular weight = 322.04amu Principal moments of inertia in cm(-1) A = 0.016809 B = 0.005377 C = 0.004636 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1665.373751 B = 5206.053649 C = 6038.295705 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.027 4.027 2 N -0.675 5.675 3 C 0.137 3.863 4 C 0.552 3.448 5 O -0.338 6.338 6 O -0.333 6.333 7 S 2.659 3.341 8 O -0.915 6.915 9 O -0.848 6.848 10 C -0.651 4.651 11 C -0.004 4.004 12 C -0.072 4.072 13 C -0.096 4.096 14 C 0.390 3.610 15 F -0.279 7.279 16 F -0.600 7.600 17 F -0.582 7.582 18 F -0.579 7.579 19 F -0.597 7.597 20 C -0.059 4.059 21 H 0.241 0.759 22 H 0.167 0.833 23 H 0.197 0.803 24 H 0.223 0.777 25 H 0.340 0.660 26 H 0.255 0.745 27 H 0.225 0.775 28 H 0.121 0.879 29 H 0.148 0.852 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -43.144 7.150 31.897 54.129 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 -0.164 4.164 2 N -0.513 5.513 3 C -0.019 4.019 4 C 0.358 3.642 5 O -0.226 6.226 6 O -0.217 6.217 7 S 2.749 3.251 8 O -0.904 6.904 9 O -0.837 6.837 10 C -0.736 4.736 11 C -0.022 4.022 12 C -0.090 4.090 13 C -0.115 4.115 14 C 0.379 3.621 15 F -0.279 7.279 16 F -0.598 7.598 17 F -0.580 7.580 18 F -0.577 7.577 19 F -0.592 7.592 20 C -0.078 4.078 21 H 0.255 0.745 22 H 0.184 0.816 23 H 0.214 0.786 24 H 0.239 0.761 25 H 0.353 0.647 26 H 0.271 0.729 27 H 0.241 0.759 28 H 0.139 0.861 29 H 0.165 0.835 Dipole moment (debyes) X Y Z Total from point charges -42.763 6.939 33.415 54.712 hybrid contribution 2.958 0.417 -2.162 3.688 sum -39.805 7.356 31.253 51.140 Atomic orbital electron populations 1.25295 0.66985 1.14462 1.09692 1.61789 1.26599 1.26523 1.36359 1.28696 1.09421 0.89901 0.73920 1.21699 0.77446 0.84066 0.81033 1.91364 1.62163 1.60808 1.08260 1.91454 1.53475 1.27430 1.49385 1.04296 0.74144 0.73863 0.72759 1.93830 1.38876 1.82234 1.75506 1.93782 1.64634 1.52001 1.73304 1.30430 1.01360 1.17951 1.23894 1.22055 0.98377 0.89141 0.92614 1.22040 0.92457 0.99018 0.95444 1.22355 0.92402 0.93213 1.03519 1.25050 0.59859 0.93028 0.84158 1.99919 1.30588 1.98073 1.99342 1.99895 1.89979 1.80350 1.89553 1.99894 1.78594 1.79632 1.99865 1.99875 1.70958 1.99121 1.87729 1.99885 1.75082 1.98851 1.85376 1.21056 0.97241 0.99012 0.90515 0.74476 0.81556 0.78601 0.76098 0.64692 0.72945 0.75873 0.86064 0.83490 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 422. 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 -0.03 0.79 10.67 127.77 1.36 2.15 15 2 N -0.68 10.35 2.67 -543.21 -1.45 8.90 15 3 C 0.14 -2.17 5.88 85.63 0.50 -1.67 15 4 C 0.55 -3.65 8.12 71.24 0.58 -3.07 15 5 O -0.34 1.04 17.32 19.06 0.33 1.37 15 6 O -0.33 -0.63 18.00 19.05 0.34 -0.28 15 7 S 2.66 6.61 5.65 -56.49 -0.32 6.29 15 8 O -0.91 -13.75 16.25 -128.00 -2.08 -15.84 15 9 O -0.85 0.63 15.89 -128.00 -2.03 -1.40 15 10 C -0.65 -11.42 5.97 22.27 0.13 -11.29 15 11 C 0.00 -0.04 9.52 22.27 0.21 0.18 15 12 C -0.07 -1.54 10.05 22.27 0.22 -1.32 15 13 C -0.10 -4.83 8.62 22.27 0.19 -4.63 15 14 C 0.39 25.74 4.82 22.27 0.11 25.85 15 15 F -0.28 -31.88 16.67 44.97 0.75 -31.13 15 16 F -0.60 -63.87 15.31 44.97 0.69 -63.19 15 17 F -0.58 -56.63 15.31 44.97 0.69 -55.94 15 18 F -0.58 -59.40 15.32 44.97 0.69 -58.72 15 19 F -0.60 -62.06 15.31 44.97 0.69 -61.37 15 20 C -0.06 -2.62 8.10 22.27 0.18 -2.44 15 21 H 0.24 -8.90 8.14 -2.39 -0.02 -8.92 15 22 H 0.17 -4.92 7.02 -2.38 -0.02 -4.94 15 23 H 0.20 -7.19 8.07 -2.39 -0.02 -7.20 15 24 H 0.22 -2.30 7.61 -2.39 -0.02 -2.31 15 25 H 0.34 -11.03 8.11 -2.38 -0.02 -11.05 15 26 H 0.25 -2.45 7.62 -2.91 -0.02 -2.47 15 27 H 0.22 1.86 8.06 -2.91 -0.02 1.84 15 28 H 0.12 7.31 7.40 -2.91 -0.02 7.29 15 29 H 0.15 7.36 6.96 -2.91 -0.02 7.34 15 Total: -1.00 -289.58 294.44 1.60 -287.98 By element: Atomic # 1 Polarization: -20.25 SS G_CDS: -0.18 Total: -20.43 kcal Atomic # 6 Polarization: 0.26 SS G_CDS: 3.49 Total: 3.76 kcal Atomic # 7 Polarization: 10.35 SS G_CDS: -1.45 Total: 8.90 kcal Atomic # 8 Polarization: -12.71 SS G_CDS: -3.44 Total: -16.15 kcal Atomic # 9 Polarization: -273.85 SS G_CDS: 3.50 Total: -270.34 kcal Atomic # 16 Polarization: 6.61 SS G_CDS: -0.32 Total: 6.29 kcal Total: -289.58 1.60 -287.98 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300007574079.mol2 30 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 490.112 kcal (2) G-P(sol) polarization free energy of solvation -289.584 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 200.528 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.604 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -287.980 kcal (6) G-S(sol) free energy of system = (1) + (5) 202.131 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.15 seconds