Wall clock time and date at job start Wed Jan 15 2020 10:56:23 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 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 N 1.28511 * 124.59027 * 90.27563 * 4 3 2 6 6 C 1.33704 * 115.86475 * 179.97438 * 5 4 3 7 7 C 1.46822 * 123.29821 * 180.02562 * 6 5 4 8 8 O 1.22397 * 120.00288 * 0.02562 * 7 6 5 9 9 O 1.22398 * 119.99972 * 180.02562 * 7 6 5 10 10 C 1.36466 * 113.39585 * 0.02562 * 6 5 4 11 11 S 1.70727 * 124.59160 * 269.97658 * 4 3 2 12 12 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 13 13 C 1.50695 * 109.46944 * 66.04457 * 12 2 1 14 14 C 1.38211 * 120.00463 * 270.27282 * 13 12 2 15 15 C 1.38253 * 120.00479 * 180.02562 * 14 13 12 16 16 C 1.38222 * 119.99520 * 359.97295 * 15 14 13 17 17 C 1.38250 * 120.00414 * 359.97438 * 16 15 14 18 Xx 1.80997 * 120.00205 * 179.97438 * 17 16 15 19 18 F 7.25783 * 112.90567 * 192.94748 * 2 1 3 20 19 F 1.61001 * 89.99860 * 314.99951 * 18 17 16 21 20 F 1.61002 * 90.00359 * 135.00229 * 18 17 16 22 21 F 1.60994 * 90.00195 * 44.99978 * 18 17 16 23 22 F 1.61004 * 89.99985 * 225.00284 * 18 17 16 24 23 C 1.38213 * 119.99638 * 359.81510 * 17 16 15 25 24 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 26 25 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 27 26 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 28 27 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 29 28 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 30 29 H 1.08007 * 125.64526 * 179.97438 * 10 6 5 31 30 H 1.09002 * 109.46783 * 186.04686 * 12 2 1 32 31 H 1.09005 * 109.46676 * 306.04728 * 12 2 1 33 32 H 1.08005 * 119.99440 * 359.97438 * 14 13 12 34 33 H 1.07997 * 120.00444 * 179.97438 * 15 14 13 35 34 H 1.08001 * 119.99552 * 179.97438 * 16 15 14 36 35 H 1.08010 * 119.99989 * 179.97438 * 24 17 16 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 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 7 0.5631 2.7249 -1.4959 6 6 0.4216 3.2507 -2.7170 7 6 -0.7401 4.0535 -3.1192 8 8 -1.6407 4.2705 -2.3193 9 8 -0.8079 4.5058 -4.2546 10 6 1.4627 2.9680 -3.5527 11 16 2.6057 2.0220 -2.7039 12 6 1.9955 -0.7660 1.1376 13 6 1.6370 -2.2204 0.9729 14 6 0.4487 -2.7021 1.4889 15 6 0.1200 -4.0365 1.3382 16 6 0.9795 -4.8888 0.6709 17 6 2.1676 -4.4068 0.1537 18 9 4.2939 -6.5156 -1.4979 19 9 3.0969 -6.6258 0.4369 20 9 3.4900 -4.4203 -1.8760 21 9 2.0482 -6.1476 -1.5266 22 9 4.5387 -4.8986 0.0876 23 6 2.4941 -3.0719 0.3006 24 1 -0.3634 0.5138 -0.8899 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.5611 1.9274 0.8310 28 1 3.0797 1.3444 0.1083 29 1 1.5517 3.2920 -4.5792 30 1 3.0798 -0.6611 1.1756 31 1 1.5611 -0.3872 2.0628 32 1 -0.2226 -2.0361 2.0107 33 1 -0.8083 -4.4129 1.7419 34 1 0.7230 -5.9313 0.5535 35 1 3.4225 -2.6954 -0.1031 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010613829.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 10:56:23 Heat of formation + Delta-G solvation = 285.659820 kcal Electronic energy + Delta-G solvation = -30848.036974 eV Core-core repulsion = 25367.475363 eV Total energy + Delta-G solvation = -5480.561611 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 355.063 amu Computer time = 26.70 seconds Orbital eigenvalues (eV) -44.31342 -44.16973 -44.12132 -44.02507 -43.45158 -41.31449 -40.90944 -39.13774 -38.08497 -35.03312 -33.68687 -32.43378 -31.54194 -28.85891 -28.26280 -26.05348 -24.40464 -23.67454 -22.12874 -21.61398 -20.37387 -18.53387 -18.13386 -17.24305 -17.05789 -17.00313 -16.36688 -16.17457 -15.87763 -15.57204 -15.36391 -15.17575 -15.11643 -14.93346 -14.85889 -14.67879 -14.49776 -14.23711 -14.09820 -14.06362 -14.02270 -13.95472 -13.83264 -13.74021 -13.54868 -13.51014 -13.30137 -13.16902 -12.92656 -12.67403 -12.58010 -12.36521 -12.21252 -11.85960 -11.33853 -10.68241 -10.65876 -10.60498 -10.54309 -10.48510 -10.41598 -10.00214 -9.64947 -9.41196 -5.18740 -4.73246 -3.01214 -0.61745 -0.41023 -0.28557 0.47287 0.77537 1.43045 1.96817 2.77383 2.91791 3.07226 3.25555 3.41929 3.52846 3.58726 3.70296 3.89488 3.96602 4.21715 4.29283 4.34330 4.39697 4.47301 4.54916 4.59236 4.63792 4.73846 4.76410 4.82071 4.99580 5.07415 5.17400 5.19324 5.77590 5.96479 6.77941 7.70868 8.17072 Molecular weight = 355.06amu Principal moments of inertia in cm(-1) A = 0.015124 B = 0.002693 C = 0.002532 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1850.942700 B =10393.674963 C =11054.342703 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.019 3.981 2 N -0.546 5.546 3 C 0.140 3.860 4 C 0.008 3.992 5 N -0.453 5.453 6 C -0.033 4.033 7 C 0.533 3.467 8 O -0.711 6.711 9 O -0.721 6.721 10 C -0.266 4.266 11 S 0.273 5.727 12 C 0.088 3.912 13 C -0.015 4.015 14 C -0.082 4.082 15 C -0.034 4.034 16 C -0.114 4.114 17 C 0.321 3.679 18 F -0.224 7.224 19 F -0.158 7.158 20 F -0.160 7.160 21 F -0.166 7.166 22 F -0.158 7.158 23 C -0.101 4.101 24 H 0.029 0.971 25 H 0.093 0.907 26 H 0.047 0.953 27 H 0.076 0.924 28 H 0.137 0.863 29 H 0.174 0.826 30 H 0.121 0.879 31 H 0.103 0.897 32 H 0.200 0.800 33 H 0.223 0.777 34 H 0.183 0.817 35 H 0.174 0.826 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.304 -19.614 20.330 29.444 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 -0.129 4.129 2 N -0.271 5.271 3 C 0.010 3.990 4 C -0.271 4.271 5 N -0.170 5.170 6 C -0.168 4.168 7 C 0.369 3.631 8 O -0.627 6.627 9 O -0.638 6.638 10 C -0.407 4.407 11 S 0.529 5.471 12 C -0.038 4.038 13 C -0.016 4.016 14 C -0.100 4.100 15 C -0.050 4.050 16 C -0.131 4.131 17 C 0.316 3.684 18 F -0.224 7.224 19 F -0.156 7.156 20 F -0.159 7.159 21 F -0.165 7.165 22 F -0.156 7.156 23 C -0.119 4.119 24 H 0.048 0.952 25 H 0.112 0.888 26 H 0.065 0.935 27 H 0.094 0.906 28 H 0.155 0.845 29 H 0.191 0.809 30 H 0.139 0.861 31 H 0.121 0.879 32 H 0.217 0.783 33 H 0.239 0.761 34 H 0.200 0.800 35 H 0.192 0.808 Dipole moment (debyes) X Y Z Total from point charges 8.678 -19.932 19.998 29.539 hybrid contribution -0.250 0.272 -1.247 1.300 sum 8.428 -19.660 18.751 28.446 Atomic orbital electron populations 1.22498 0.86685 1.02667 1.01037 1.61874 1.08914 1.12443 1.43849 1.20777 1.02543 0.87260 0.88470 1.27749 0.94261 1.01925 1.03192 1.66903 1.20705 1.09765 1.19617 1.22711 1.00408 1.03907 0.89739 1.16503 0.83378 0.78742 0.84438 1.90683 1.44574 1.68555 1.58930 1.90704 1.84602 1.61749 1.26776 1.27202 0.99898 1.06842 1.06750 1.81720 1.19687 1.43259 1.02442 1.21384 1.03743 0.85627 0.93027 1.20047 0.92292 0.94589 0.94633 1.22325 0.95024 0.96708 0.95910 1.22019 0.98242 0.90604 0.94173 1.22241 0.87672 1.06144 0.97088 1.27822 0.74698 0.72567 0.93274 2.00000 1.71210 1.52702 1.98471 1.99919 1.67845 1.65545 1.82327 1.99921 1.90930 1.31328 1.93739 1.99919 1.41289 1.76604 1.98693 1.99920 1.72442 1.46102 1.97185 1.21779 1.04653 0.86062 0.99426 0.95214 0.88806 0.93472 0.90607 0.84540 0.80892 0.86070 0.87950 0.78310 0.76074 0.80022 0.80846 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 588. 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 0.02 0.34 9.00 127.69 1.15 1.49 16 2 N -0.55 -7.70 4.74 -931.63 -4.42 -12.12 16 3 C 0.14 2.47 5.53 85.56 0.47 2.95 16 4 C 0.01 0.27 5.98 88.59 0.53 0.80 16 5 N -0.45 -20.77 9.77 -180.36 -1.76 -22.53 16 6 C -0.03 -1.81 6.74 40.69 0.27 -1.53 16 7 C 0.53 37.37 8.03 70.07 0.56 37.93 16 8 O -0.71 -53.91 17.92 17.45 0.31 -53.60 16 9 O -0.72 -53.60 17.63 17.44 0.31 -53.29 16 10 C -0.27 -11.63 10.69 67.41 0.72 -10.91 16 11 S 0.27 7.89 22.91 -56.49 -1.29 6.59 16 12 C 0.09 0.33 5.12 85.55 0.44 0.76 16 13 C -0.01 -0.06 4.90 -19.87 -0.10 -0.15 16 14 C -0.08 0.15 7.89 22.27 0.18 0.32 16 15 C -0.03 0.09 10.05 22.27 0.22 0.31 16 16 C -0.11 -0.70 8.62 22.27 0.19 -0.51 16 17 C 0.32 4.65 4.82 22.27 0.11 4.75 16 18 F -0.22 -8.91 16.66 44.97 0.75 -8.16 16 19 F -0.16 -4.45 15.32 44.97 0.69 -3.76 16 20 F -0.16 -5.15 15.30 44.97 0.69 -4.46 16 21 F -0.17 -5.06 15.31 44.97 0.69 -4.37 16 22 F -0.16 -4.61 15.32 44.97 0.69 -3.92 16 23 C -0.10 -1.01 8.28 22.27 0.18 -0.83 16 24 H 0.03 0.89 6.70 -2.39 -0.02 0.88 16 25 H 0.09 1.06 5.87 -2.38 -0.01 1.05 16 26 H 0.05 0.74 8.14 -2.39 -0.02 0.72 16 27 H 0.08 1.31 8.12 -2.38 -0.02 1.29 16 28 H 0.14 1.32 7.93 -2.39 -0.02 1.30 16 29 H 0.17 7.50 8.05 -2.91 -0.02 7.48 16 30 H 0.12 0.05 7.88 -2.39 -0.02 0.03 16 31 H 0.10 -0.12 8.07 -2.38 -0.02 -0.14 16 32 H 0.20 -1.49 7.96 -2.91 -0.02 -1.52 16 33 H 0.22 -2.40 8.06 -2.91 -0.02 -2.42 16 34 H 0.18 1.01 7.40 -2.91 -0.02 0.99 16 35 H 0.17 1.96 7.40 -2.91 -0.02 1.94 16 Total: -1.00 -113.97 338.08 1.34 -112.63 By element: Atomic # 1 Polarization: 11.84 SS G_CDS: -0.24 Total: 11.60 kcal Atomic # 6 Polarization: 30.45 SS G_CDS: 4.93 Total: 35.38 kcal Atomic # 7 Polarization: -28.47 SS G_CDS: -6.18 Total: -34.65 kcal Atomic # 8 Polarization: -107.51 SS G_CDS: 0.62 Total: -106.89 kcal Atomic # 9 Polarization: -28.17 SS G_CDS: 3.50 Total: -24.67 kcal Atomic # 16 Polarization: 7.89 SS G_CDS: -1.29 Total: 6.59 kcal Total: -113.97 1.34 -112.63 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. REAL300010613829.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 398.287 kcal (2) G-P(sol) polarization free energy of solvation -113.968 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 284.319 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.341 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.627 kcal (6) G-S(sol) free energy of system = (1) + (5) 285.660 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.70 seconds