Wall clock time and date at job start Mon Jan 13 2020 18:51:47 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019764244.mol2 38 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 16 H 11 N 5 O 3 F Cl 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 147.707219 kcal Electronic energy + Delta-G solvation = -32313.530861 eV Core-core repulsion = 27268.953771 eV Total energy + Delta-G solvation = -5044.577090 eV Dipole moment from CM2 point charges = 18.82462 debye Charge on system = -1 No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 375.067 amu Computer time = 3.96 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 O -0.51 -9.99 16.01 5.32 0.09 -9.90 16 2 C 0.56 8.61 7.73 -12.32 -0.10 8.51 16 3 N -0.70 -10.03 4.96 -57.01 -0.28 -10.32 16 4 C 0.30 5.36 2.71 -70.23 -0.19 5.17 16 5 C 0.04 0.86 7.16 -156.00 -1.12 -0.25 16 6 N -0.37 -9.86 12.45 32.58 0.41 -9.45 16 7 N -0.19 -5.69 13.46 60.35 0.81 -4.88 16 8 N -0.19 -5.75 13.46 60.35 0.81 -4.94 16 9 N -0.37 -10.31 12.45 32.58 0.41 -9.90 16 10 C -0.04 -0.58 4.94 -104.63 -0.52 -1.10 16 11 C -0.10 -1.24 9.67 -39.58 -0.38 -1.62 16 12 C -0.08 -0.92 9.83 -39.56 -0.39 -1.30 16 13 C -0.08 -0.95 6.33 -39.44 -0.25 -1.20 16 14 Cl -0.06 -0.65 28.62 -51.86 -1.48 -2.13 16 15 C 0.11 1.48 7.28 -39.39 -0.29 1.20 16 16 F -0.13 -1.72 16.84 2.25 0.04 -1.69 16 17 C -0.12 -1.70 9.03 -39.52 -0.36 -2.06 16 18 C -0.08 -0.94 5.87 -104.97 -0.62 -1.56 16 19 C -0.07 -0.49 9.54 -39.09 -0.37 -0.86 16 20 C -0.10 -0.61 10.02 -39.68 -0.40 -1.00 16 21 C -0.06 -0.51 6.31 -104.21 -0.66 -1.17 16 22 C 0.09 0.91 7.74 35.94 0.28 1.19 16 23 O -0.46 -7.20 15.05 -56.57 -0.85 -8.05 16 24 O -0.55 -9.38 18.54 -56.57 -1.05 -10.43 16 25 C 0.25 3.07 10.26 -38.85 -0.40 2.67 16 26 C -0.07 -0.82 9.64 -38.92 -0.38 -1.20 16 27 H 0.40 4.32 4.90 -40.82 -0.20 4.12 16 28 H 0.12 2.06 7.44 -51.93 -0.39 1.67 16 29 H 0.15 1.63 8.03 -52.49 -0.42 1.21 16 30 H 0.15 1.26 8.06 -52.48 -0.42 0.84 16 31 H 0.15 1.86 6.92 -52.49 -0.36 1.50 16 32 H 0.16 0.75 6.39 -52.49 -0.34 0.41 16 33 H 0.17 0.40 8.06 -52.48 -0.42 -0.02 16 34 H 0.07 0.59 8.14 -51.92 -0.42 0.17 16 35 H 0.07 0.64 8.14 -51.93 -0.42 0.22 16 36 H 0.35 4.70 9.30 45.56 0.42 5.13 16 37 H 0.18 2.31 7.65 -52.49 -0.40 1.91 16 LS Contribution 358.92 15.07 5.41 5.41 Total: -1.00 -38.52 358.92 -5.20 -43.72 The number of atoms in the molecule is 37 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 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 191.429 kcal (2) G-P(sol) polarization free energy of solvation -38.522 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 152.907 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.200 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.721 kcal (6) G-S(sol) free energy of system = (1) + (5) 147.707 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019764244.mol2 38 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5084 C 1.215522 1 0.000000 0 0.000000 0 1 0 0 0.5639 N 1.347807 1 120.004082 1 0.000000 0 2 1 0 -0.6995 C 1.465005 1 119.994830 1 -0.025623 1 3 2 1 0.3043 C 1.507013 1 109.472490 1 85.005410 1 4 3 2 0.0354 N 1.325041 1 126.605904 1 44.677502 1 5 4 3 -0.3724 N 1.289303 1 107.598315 1 179.874143 1 6 5 4 -0.1922 N 1.287647 1 109.005471 1 0.401295 1 7 6 5 -0.1908 N 1.289397 1 109.007419 1 -0.251890 1 8 7 6 -0.3665 C 1.507045 1 109.465097 1 -155.000610 1 4 3 2 -0.0397 C 1.382249 1 119.970648 1 140.001952 1 10 4 3 -0.0973 C 1.382628 1 120.058525 1 179.974377 1 11 10 4 -0.0807 C 1.382798 1 120.011468 1 0.025623 1 12 11 10 -0.0761 Cl 1.736046 1 120.022310 1 179.974377 1 13 12 11 -0.0569 C 1.385857 1 119.952817 1 -0.025623 1 13 12 11 0.1109 F 1.350967 1 120.030841 1 179.974377 1 15 13 12 -0.1275 C 1.382350 1 119.979744 1 -40.020314 1 10 4 3 -0.1239 C 1.478576 1 119.995548 1 179.974377 1 2 1 3 -0.0835 C 1.396843 1 120.124793 1 180.025623 1 18 2 1 -0.0663 C 1.381101 1 120.230891 1 180.025623 1 19 18 2 -0.0999 C 1.380941 1 120.269563 1 -0.025623 1 20 19 18 -0.0566 C 1.505669 1 132.248530 1 179.974377 1 21 20 19 0.0887 O 1.426454 1 109.372223 1 180.025623 1 22 21 20 -0.4557 Xx 1.420964 1 108.824280 1 -0.025623 1 23 22 21 O 1.419970 1 126.471176 1 180.025623 1 24 23 22 -0.5534 C 1.396444 1 119.893566 1 0.025623 1 21 20 19 0.2534 C 1.388075 1 120.255110 1 -0.256838 1 26 21 20 -0.0686 H 0.969957 1 120.000869 1 179.974377 1 3 2 1 0.3985 H 1.089915 1 109.472153 1 -35.003146 1 4 3 2 0.1154 H 1.079972 1 119.970664 1 -0.296360 1 11 10 4 0.1455 H 1.080033 1 119.989171 1 179.974377 1 12 11 10 0.1451 H 1.080002 1 120.002207 1 -0.025623 1 17 10 4 0.1462 H 1.079979 1 119.884751 1 0.025623 1 19 18 2 0.1565 H 1.080038 1 119.862021 1 179.974377 1 20 19 18 0.1709 H 1.090071 1 109.499154 1 -60.014284 1 22 21 20 0.0732 H 1.089984 1 109.502637 1 60.054094 1 22 21 20 0.0749 H 0.967008 1 114.002327 1 -0.025623 1 25 24 23 0.3533 H 1.080011 1 120.196812 1 -179.737333 1 27 26 21 0.1798 0 0.000000 0 0.000000 0 0.000000 0 0 0 0