Wall clock time and date at job start Tue Jan 14 2020 12:22:57 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300025562825.mol2 32 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 11 H 9 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 = 297.073068 kcal Electronic energy + Delta-G solvation = -28311.030873 eV Core-core repulsion = 22797.005207 eV Total energy + Delta-G solvation = -5514.025666 eV Dipole moment from CM2 point charges = 23.86791 debye Charge on system = -1 No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 326.070 amu Computer time = 27.54 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 -0.56 -13.74 16.35 -3.88 -0.06 -13.81 16 2 C 0.56 7.55 7.77 86.79 0.67 8.22 16 3 N -0.70 -7.84 5.51 -465.98 -2.57 -10.40 16 4 C 0.15 3.45 5.17 86.38 0.45 3.89 16 5 C -0.02 -0.42 5.96 29.85 0.18 -0.24 16 6 C 0.19 8.27 7.90 138.20 1.09 9.36 16 7 N -0.65 -34.63 10.87 -431.21 -4.69 -39.31 16 8 C 0.45 27.55 9.62 130.01 1.25 28.80 16 9 O -0.63 -42.57 18.07 18.11 0.33 -42.25 16 10 O -0.08 -4.84 11.35 93.28 1.06 -3.78 16 11 N -0.49 -24.40 12.33 -53.63 -0.66 -25.06 16 12 C -0.11 -0.48 5.87 -20.09 -0.12 -0.59 16 13 C 0.00 0.00 9.54 22.52 0.21 0.21 16 14 C -0.10 -0.25 8.60 22.23 0.19 -0.06 16 15 C 0.35 3.54 4.83 22.33 0.11 3.65 16 16 F -0.22 -7.58 16.66 44.97 0.75 -6.84 16 17 F -0.16 -4.10 15.30 44.97 0.69 -3.42 16 18 F -0.16 -3.80 15.30 44.97 0.69 -3.11 16 19 F -0.16 -4.17 15.30 44.97 0.69 -3.48 16 20 F -0.15 -3.74 15.30 44.97 0.69 -3.05 16 21 C -0.11 -0.65 8.60 22.23 0.19 -0.46 16 22 C 0.01 0.03 9.60 22.53 0.22 0.25 16 23 H 0.42 0.30 6.51 -92.71 -0.60 -0.31 16 24 H 0.06 1.71 8.14 -2.39 -0.02 1.69 16 25 H 0.06 1.72 8.14 -2.39 -0.02 1.70 16 26 H 0.12 2.14 8.14 -2.38 -0.02 2.12 16 27 H 0.12 2.14 8.14 -2.39 -0.02 2.12 16 28 H 0.23 -2.44 6.41 -2.91 -0.02 -2.46 16 29 H 0.20 0.00 7.38 -2.91 -0.02 -0.02 16 30 H 0.19 0.97 7.38 -2.91 -0.02 0.95 16 31 H 0.20 0.64 7.65 -2.91 -0.02 0.62 16 Total: -1.00 -95.64 303.67 0.59 -95.06 The number of atoms in the molecule is 31 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 392.129 kcal (2) G-P(sol) polarization free energy of solvation -95.644 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 296.485 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.588 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.056 kcal (6) G-S(sol) free energy of system = (1) + (5) 297.073 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300025562825.mol2 32 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5608 C 1.215530 1 0.000000 0 0.000000 0 1 0 0 0.5602 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 0.1451 C 1.529973 1 109.475512 1 180.025623 1 4 3 2 -0.0172 C 1.506941 1 109.474562 1 180.025623 1 5 4 3 0.1897 N 1.317066 1 126.179896 1 0.277460 1 6 5 4 -0.6454 C 1.343362 1 105.815707 1 180.025623 1 7 6 5 0.4500 O 1.219034 1 126.562931 1 180.025623 1 8 7 6 -0.6330 O 1.341403 1 106.868788 1 0.025623 1 8 7 6 -0.0848 N 1.213369 1 109.550407 1 -0.290868 1 10 8 7 -0.4925 C 1.478502 1 120.001853 1 179.719544 1 2 1 3 -0.1077 C 1.395783 1 120.146324 1 -179.724203 1 12 2 1 0.0002 C 1.379472 1 119.853862 1 179.974377 1 13 12 2 -0.1043 C 1.383637 1 120.143978 1 0.027026 1 14 13 12 0.3526 Xx 1.810027 1 119.849695 1 180.025623 1 15 14 13 F 7.667655 1 120.000723 1 179.706941 1 2 1 3 -0.2156 F 1.609979 1 89.998649 1 134.998858 1 16 15 14 -0.1611 F 1.609988 1 89.999636 1 -45.005863 1 16 15 14 -0.1568 F 1.610071 1 89.998683 1 -135.004396 1 16 15 14 -0.1632 F 1.609904 1 90.002708 1 44.996534 1 16 15 14 -0.1546 C 1.383585 1 120.296358 1 -0.025623 1 15 14 13 -0.1092 C 1.379542 1 120.138939 1 -0.254658 1 22 15 14 0.0076 H 0.970005 1 119.997267 1 180.025623 1 3 2 1 0.4231 H 1.089979 1 109.471339 1 -59.993295 1 4 3 2 0.0570 H 1.089967 1 109.466907 1 60.002847 1 4 3 2 0.0572 H 1.090068 1 109.464788 1 -59.997289 1 5 4 3 0.1205 H 1.090029 1 109.471139 1 59.994830 1 5 4 3 0.1207 H 1.079991 1 120.067464 1 -0.038926 1 13 12 2 0.2253 H 1.079965 1 119.927642 1 180.025623 1 14 13 12 0.2028 H 1.079935 1 119.931127 1 180.025623 1 22 15 14 0.1923 H 1.080054 1 120.072051 1 180.025623 1 23 22 15 0.1987 0 0.000000 0 0.000000 0 0.000000 0 0 0 0