Wall clock time and date at job start Mon Jan 13 2020 15:23:46 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 REAL300019926220.mol2 34 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 14 H 10 N 5 O 3 Br 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 196.668286 kcal Electronic energy + Delta-G solvation = -26285.358320 eV Core-core repulsion = 22016.103866 eV Total energy + Delta-G solvation = -4269.254454 eV Dipole moment from CM2 point charges = 14.73172 debye Charge on system = -1 No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 375.010 amu Computer time = 2.40 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 -0.52 -8.02 13.76 5.33 0.07 -7.95 16 2 C 0.56 7.84 7.62 -12.24 -0.09 7.75 16 3 N -0.64 -10.04 4.68 -10.49 -0.05 -10.09 16 4 C 0.15 2.65 6.30 -83.48 -0.53 2.13 16 5 C -0.09 -1.42 8.42 -39.40 -0.33 -1.76 16 6 C -0.09 -1.26 6.22 -39.49 -0.25 -1.50 16 7 Br -0.06 -0.73 33.69 -68.01 -2.29 -3.02 16 8 C -0.10 -1.42 9.76 -39.57 -0.39 -1.80 16 9 C -0.08 -1.38 9.69 -39.29 -0.38 -1.76 16 10 C 0.04 0.79 5.89 -104.72 -0.62 0.17 16 11 C 0.08 1.94 7.88 -156.41 -1.23 0.71 16 12 N -0.39 -9.25 9.75 32.13 0.31 -8.94 16 13 N -0.18 -4.73 13.45 60.35 0.81 -3.92 16 14 N -0.18 -4.96 13.45 60.35 0.81 -4.15 16 15 N -0.36 -9.39 12.15 32.13 0.39 -9.00 16 16 C -0.12 -1.29 5.88 -104.90 -0.62 -1.91 16 17 C -0.02 -0.15 9.58 -39.23 -0.38 -0.52 16 18 C -0.12 -1.08 9.74 -39.30 -0.38 -1.46 16 19 C 0.34 4.04 9.79 -38.76 -0.38 3.66 16 20 O -0.68 -11.60 17.23 -57.73 -0.99 -12.59 16 21 O -0.66 -11.65 17.23 -57.73 -0.99 -12.65 16 22 C -0.11 -1.16 9.73 -39.31 -0.38 -1.55 16 23 C -0.03 -0.32 9.53 -39.22 -0.37 -0.69 16 24 H 0.43 6.76 4.54 -40.82 -0.19 6.57 16 25 H 0.15 2.29 6.21 -52.49 -0.33 1.96 16 26 H 0.13 1.54 8.06 -52.49 -0.42 1.12 16 27 H 0.14 2.41 7.88 -52.49 -0.41 1.99 16 28 H 0.18 1.26 7.64 -52.49 -0.40 0.86 16 29 H 0.18 1.45 7.75 -52.49 -0.41 1.05 16 30 H 0.33 4.71 8.90 45.56 0.41 5.12 16 31 H 0.33 4.82 8.90 45.56 0.41 5.22 16 32 H 0.18 1.86 7.75 -52.48 -0.41 1.45 16 33 H 0.18 1.89 6.40 -52.49 -0.34 1.55 16 LS Contribution 325.48 15.07 4.90 4.90 Total: -1.00 -33.62 325.48 -5.43 -39.06 The number of atoms in the molecule is 33 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 235.724 kcal (2) G-P(sol) polarization free energy of solvation -33.621 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.103 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.435 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -39.056 kcal (6) G-S(sol) free energy of system = (1) + (5) 196.668 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 REAL300019926220.mol2 34 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5170 C 1.215378 1 0.000000 0 0.000000 0 1 0 0 0.5605 N 1.347766 1 120.000511 1 0.000000 0 2 1 0 -0.6375 C 1.396489 1 120.001405 1 -4.635663 1 3 2 1 0.1531 C 1.387092 1 120.125411 1 34.990980 1 4 3 2 -0.0909 C 1.382705 1 120.027393 1 179.704292 1 5 4 3 -0.0867 Br 1.890982 1 119.854826 1 -179.699156 1 6 5 4 -0.0596 C 1.384568 1 120.291477 1 0.592948 1 6 5 4 -0.0994 C 1.380478 1 120.257148 1 -0.314496 1 8 6 5 -0.0817 C 1.392006 1 119.966571 1 0.025623 1 9 8 6 0.0403 C 1.483884 1 120.144227 1 179.974377 1 10 9 8 0.0816 N 1.328884 1 126.665855 1 179.711234 1 11 10 9 -0.3882 N 1.289220 1 107.549678 1 179.864072 1 12 11 10 -0.1782 N 1.287380 1 109.116060 1 0.399558 1 13 12 11 -0.1795 N 1.289193 1 109.115798 1 -0.254780 1 14 13 12 -0.3583 C 1.480454 1 119.995507 1 179.974377 1 2 1 3 -0.1194 C 1.395465 1 120.028094 1 0.025623 1 16 2 1 -0.0171 C 1.378701 1 119.977483 1 179.700038 1 17 16 2 -0.1180 C 1.393502 1 120.021044 1 0.257259 1 18 17 16 0.3433 Xx 1.569996 1 119.973427 1 180.025623 1 19 18 17 O 1.419986 1 120.003079 1 -0.025623 1 20 19 18 -0.6792 O 1.419997 1 119.999798 1 180.025623 1 20 19 18 -0.6647 C 1.393418 1 120.050773 1 -0.025623 1 19 18 17 -0.1113 C 1.378710 1 120.025103 1 -0.025623 1 23 19 18 -0.0310 H 0.970003 1 119.995673 1 175.358858 1 3 2 1 0.4272 H 1.079940 1 119.988645 1 -0.025623 1 5 4 3 0.1501 H 1.079939 1 119.869525 1 179.706156 1 8 6 5 0.1335 H 1.079967 1 120.016778 1 180.025623 1 9 8 6 0.1443 H 1.079965 1 120.016130 1 -0.025623 1 17 16 2 0.1803 H 1.079992 1 119.989291 1 -179.724146 1 18 17 16 0.1790 H 0.966963 1 114.004618 1 179.974377 1 21 20 19 0.3315 H 0.966964 1 114.000685 1 179.974377 1 22 20 19 0.3332 H 1.080039 1 119.991468 1 180.025623 1 23 19 18 0.1814 H 1.079958 1 120.012838 1 180.025623 1 24 23 19 0.1784 0 0.000000 0 0.000000 0 0.000000 0 0 0 0