Wall clock time and date at job start Mon Jan 13 2020 19:25:00 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019825947.mol2 28 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. C 9 H 7 N 5 O F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 422.124067 kcal Electronic energy + Delta-G solvation = -25524.038864 eV Core-core repulsion = 20521.948378 eV Total energy + Delta-G solvation = -5002.090486 eV Dipole moment from CM2 point charges = 18.64363 debye Charge on system = -1 No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 296.062 amu Computer time = 11.91 seconds 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 0.06 1.22 8.84 127.77 1.13 2.35 15 2 N -0.50 -17.22 3.10 -669.19 -2.07 -19.30 15 3 C 0.55 16.67 7.29 86.78 0.63 17.30 15 4 O -0.52 -21.53 15.71 -3.92 -0.06 -21.59 15 5 C -0.10 -1.51 5.14 -20.09 -0.10 -1.61 15 6 C 0.00 0.06 9.66 22.53 0.22 0.27 15 7 C -0.10 -1.11 8.60 22.23 0.19 -0.92 15 8 C 0.38 5.66 4.83 22.33 0.11 5.77 15 9 F -0.07 -2.25 16.66 44.97 0.75 -1.50 15 10 F -0.22 -5.86 15.29 44.97 0.69 -5.17 15 11 F -0.25 -7.27 15.30 44.97 0.69 -6.58 15 12 F -0.20 -5.55 15.30 44.97 0.69 -4.86 15 13 F -0.12 -3.06 15.30 44.97 0.69 -2.37 15 14 C -0.10 -0.89 8.60 22.23 0.19 -0.70 15 15 C -0.02 -0.14 7.64 22.53 0.17 0.04 15 16 C 0.28 14.14 8.40 260.68 2.19 16.33 15 17 N -0.39 -22.72 10.73 -58.74 -0.63 -23.35 15 18 N -0.21 -12.82 13.46 37.02 0.50 -12.32 15 19 N -0.20 -11.77 13.46 37.02 0.50 -11.27 15 20 N -0.40 -21.50 11.78 -58.74 -0.69 -22.19 15 21 H 0.10 1.30 6.84 -2.39 -0.02 1.28 15 22 H 0.08 1.92 7.58 -2.38 -0.02 1.90 15 23 H 0.12 1.26 6.02 -2.39 -0.01 1.25 15 24 H 0.20 1.95 8.06 -2.91 -0.02 1.93 15 25 H 0.20 1.74 7.38 -2.91 -0.02 1.72 15 26 H 0.21 1.28 7.38 -2.91 -0.02 1.26 15 27 H 0.21 0.73 5.53 -2.91 -0.02 0.71 15 Total: -1.00 -87.27 263.89 5.64 -81.63 The number of atoms in the molecule is 27 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 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 503.755 kcal (2) G-P(sol) polarization free energy of solvation -87.269 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 416.487 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.637 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -81.631 kcal (6) G-S(sol) free energy of system = (1) + (5) 422.124 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019825947.mol2 28 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 0.0606 N 1.464986 1 0.000000 0 0.000000 0 1 0 0 -0.5028 C 1.347773 1 120.002249 1 0.000000 0 2 1 0 0.5497 O 1.215638 1 120.000441 1 -175.769524 1 3 2 1 -0.5212 C 1.478186 1 119.996932 1 4.238662 1 3 2 1 -0.0966 C 1.395867 1 120.142519 1 138.618090 1 5 3 2 0.0048 C 1.379609 1 119.848430 1 179.974377 1 6 5 3 -0.1007 C 1.383649 1 120.143621 1 0.025623 1 7 6 5 0.3761 Xx 1.810017 1 119.850653 1 179.974377 1 8 7 6 F 8.422663 1 68.091048 1 3.586107 1 2 1 3 -0.0681 F 1.609969 1 90.001239 1 134.997250 1 9 8 7 -0.2162 F 1.610083 1 89.997445 1 -45.000047 1 9 8 7 -0.2533 F 1.609942 1 89.999254 1 -134.997386 1 9 8 7 -0.2005 F 1.610018 1 89.999430 1 44.998578 1 9 8 7 -0.1169 C 1.383560 1 120.294917 1 -0.025623 1 8 7 6 -0.0976 C 1.379531 1 120.152267 1 -0.216330 1 15 8 7 -0.0163 C 1.399505 1 119.999621 1 180.025623 1 2 1 3 0.2815 N 1.325198 1 126.606227 1 -179.685914 1 17 2 1 -0.3897 N 1.289313 1 107.593096 1 179.974377 1 18 17 2 -0.2100 N 1.287569 1 109.012491 1 -0.025623 1 19 18 17 -0.1990 N 1.289376 1 109.014806 1 -0.249572 1 20 19 18 -0.4004 H 1.090007 1 109.471763 1 84.765771 1 1 2 3 0.1009 H 1.090046 1 109.472410 1 -155.237917 1 1 2 3 0.0767 H 1.089942 1 109.468730 1 -35.236418 1 1 2 3 0.1187 H 1.079918 1 120.078742 1 -0.047540 1 6 5 3 0.1989 H 1.079961 1 119.925401 1 179.974377 1 7 6 5 0.2001 H 1.080052 1 119.924883 1 180.025623 1 15 8 7 0.2062 H 1.079939 1 120.081247 1 180.025623 1 16 15 8 0.2150 0 0.000000 0 0.000000 0 0.000000 0 0 0 0