Wall clock time and date at job start Tue Jan 14 2020 12:20:15 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 REAL300025554542.mol2 29 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 10 H 7 N 3 O 3 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 339.209641 kcal Electronic energy + Delta-G solvation = -26923.692114 eV Core-core repulsion = 21567.031245 eV Total energy + Delta-G solvation = -5356.660868 eV Dipole moment from CM2 point charges = 16.49638 debye Charge on system = -1 No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 312.054 amu Computer time = 27.34 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 -0.53 -6.97 16.35 5.32 0.09 -6.88 15 2 C 0.56 5.95 7.77 -12.33 -0.10 5.86 15 3 N -0.70 -8.81 5.50 -62.43 -0.34 -9.16 15 4 C 0.23 3.62 6.30 -5.19 -0.03 3.58 15 5 C 0.16 3.39 8.02 -155.65 -1.25 2.15 15 6 N -0.64 -15.70 10.50 -14.53 -0.15 -15.86 15 7 C 0.48 13.55 9.62 53.45 0.51 14.07 15 8 O -0.59 -18.10 18.07 -19.16 -0.35 -18.44 15 9 O -0.06 -1.65 11.35 -7.38 -0.08 -1.73 15 10 N -0.47 -11.43 12.33 32.12 0.40 -11.04 15 11 C -0.11 -0.74 5.87 -104.96 -0.62 -1.36 15 12 C -0.03 -0.17 9.54 -39.19 -0.37 -0.54 15 13 C -0.11 -0.73 8.60 -39.64 -0.34 -1.07 15 14 C 0.38 3.27 4.83 -39.49 -0.19 3.08 15 15 F -0.14 -2.55 16.66 2.25 0.04 -2.52 15 16 F -0.17 -2.43 15.30 2.25 0.03 -2.39 15 17 F -0.16 -2.42 15.30 2.25 0.03 -2.38 15 18 F -0.17 -2.46 15.30 2.25 0.03 -2.42 15 19 F -0.16 -2.39 15.30 2.25 0.03 -2.36 15 20 C -0.11 -0.67 8.60 -39.64 -0.34 -1.01 15 21 C -0.01 -0.04 9.60 -39.19 -0.38 -0.41 15 22 H 0.42 5.15 5.70 -40.82 -0.23 4.92 15 23 H 0.09 1.32 8.14 -51.93 -0.42 0.90 15 24 H 0.09 1.33 8.14 -51.93 -0.42 0.90 15 25 H 0.19 0.89 6.41 -52.49 -0.34 0.56 15 26 H 0.19 1.09 7.38 -52.49 -0.39 0.70 15 27 H 0.19 0.85 7.38 -52.49 -0.39 0.47 15 28 H 0.19 0.68 7.65 -52.48 -0.40 0.28 15 LS Contribution 281.49 15.07 4.24 4.24 Total: -1.00 -36.16 281.49 -1.72 -37.87 The number of atoms in the molecule is 28 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 377.083 kcal (2) G-P(sol) polarization free energy of solvation -36.155 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 340.927 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.718 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.873 kcal (6) G-S(sol) free energy of system = (1) + (5) 339.210 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 REAL300025554542.mol2 29 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5280 C 1.215530 1 0.000000 0 0.000000 0 1 0 0 0.5574 N 1.347766 1 119.999238 1 0.000000 0 2 1 0 -0.6967 C 1.464987 1 120.001990 1 -0.025623 1 3 2 1 0.2295 C 1.507011 1 109.472641 1 180.025623 1 4 3 2 0.1561 N 1.316931 1 126.180299 1 0.290835 1 5 4 3 -0.6439 C 1.343446 1 105.818038 1 180.025623 1 6 5 4 0.4803 O 1.218963 1 126.567040 1 180.025623 1 7 6 5 -0.5879 O 1.341412 1 106.864046 1 -0.025623 1 7 6 5 -0.0607 N 1.213400 1 109.549516 1 -0.292638 1 9 7 6 -0.4652 C 1.478502 1 120.001853 1 179.719544 1 2 1 3 -0.1069 C 1.395783 1 120.146324 1 -179.724203 1 11 2 1 -0.0295 C 1.379472 1 119.853862 1 179.974377 1 12 11 2 -0.1115 C 1.383637 1 120.143978 1 0.027026 1 13 12 11 0.3849 Xx 1.810027 1 119.849695 1 180.025623 1 14 13 12 F 7.667655 1 120.000723 1 179.706941 1 2 1 3 -0.1394 F 1.609979 1 89.998649 1 134.998858 1 15 14 13 -0.1680 F 1.609988 1 89.999636 1 -45.005863 1 15 14 13 -0.1626 F 1.610071 1 89.998683 1 -135.004396 1 15 14 13 -0.1696 F 1.609904 1 90.002708 1 44.996534 1 15 14 13 -0.1612 C 1.383585 1 120.296358 1 -0.025623 1 14 13 12 -0.1150 C 1.379542 1 120.138939 1 -0.254658 1 21 14 13 -0.0072 H 0.970005 1 119.997267 1 180.025623 1 3 2 1 0.4173 H 1.089979 1 109.471339 1 -59.993295 1 4 3 2 0.0895 H 1.089967 1 109.466907 1 60.002847 1 4 3 2 0.0896 H 1.079991 1 120.067464 1 -0.038926 1 12 11 2 0.1857 H 1.079965 1 119.927642 1 180.025623 1 13 12 11 0.1868 H 1.079935 1 119.931127 1 180.025623 1 21 14 13 0.1857 H 1.080054 1 120.072051 1 180.025623 1 22 21 14 0.1905 0 0.000000 0 0.000000 0 0.000000 0 0 0 0