Wall clock time and date at job start Tue Jan 14 2020 12:27:37 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 REAL300025567955.mol2 25 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 8 H 6 N 3 O 4 S 2 Cl Br 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = -66.809699 kcal Electronic energy + Delta-G solvation = -22645.513913 eV Core-core repulsion = 18522.068828 eV Total energy + Delta-G solvation = -4123.445086 eV Dipole moment from CM2 point charges = 23.72434 debye Charge on system = -1 No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 385.886 amu Computer time = 0.39 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 -0.60 -19.70 18.07 -19.16 -0.35 -20.04 15 2 C 0.47 14.52 9.62 53.45 0.51 15.04 15 3 N -0.64 -17.35 10.87 -14.52 -0.16 -17.51 15 4 C 0.18 4.29 7.90 -155.64 -1.23 3.06 15 5 C -0.02 -0.31 5.98 -27.89 -0.17 -0.47 15 6 C 0.12 1.92 3.77 -4.04 -0.02 1.91 15 7 N -1.11 -13.89 6.00 -10.61 -0.06 -13.96 15 8 S 2.71 36.53 5.47 -107.50 -0.59 35.94 15 9 O -0.93 -15.25 16.57 -57.17 -0.95 -16.19 15 10 O -0.95 -13.54 17.35 -57.17 -0.99 -14.54 15 11 C -0.69 -8.67 5.81 -41.15 -0.24 -8.90 15 12 C -0.04 -0.52 6.83 29.06 0.20 -0.32 15 13 Cl 0.07 1.12 22.78 -51.86 -1.18 -0.06 15 14 S 0.26 2.81 23.34 -107.50 -2.51 0.30 15 15 C -0.22 -2.35 6.96 29.05 0.20 -2.15 15 16 Br 0.02 0.21 34.07 -68.01 -2.32 -2.10 15 17 C -0.01 -0.16 9.62 -41.16 -0.40 -0.56 15 18 N -0.48 -12.92 12.33 32.13 0.40 -12.53 15 19 O -0.07 -1.97 11.35 -7.38 -0.08 -2.06 15 20 H 0.08 1.32 8.14 -51.93 -0.42 0.90 15 21 H 0.08 1.23 8.14 -51.93 -0.42 0.81 15 22 H 0.08 1.26 6.21 -51.93 -0.32 0.94 15 23 H 0.09 1.64 6.48 -51.93 -0.34 1.30 15 24 H 0.42 4.01 8.65 -34.47 -0.30 3.71 15 25 H 0.17 1.62 7.74 -52.49 -0.41 1.22 15 LS Contribution 280.07 15.07 4.22 4.22 Total: -1.00 -34.14 280.07 -7.91 -42.05 The number of atoms in the molecule is 25 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 -24.756 kcal (2) G-P(sol) polarization free energy of solvation -34.142 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -58.898 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.911 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.053 kcal (6) G-S(sol) free energy of system = (1) + (5) -66.810 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 REAL300025567955.mol2 25 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5957 C 1.218973 1 0.000000 0 0.000000 0 1 0 0 0.4735 N 1.343492 1 126.561853 1 0.000000 0 2 1 0 -0.6354 C 1.317030 1 105.813870 1 -179.873879 1 3 2 1 0.1757 C 1.506987 1 126.178195 1 179.853888 1 4 3 2 -0.0175 C 1.529963 1 109.470941 1 -0.284713 1 5 4 3 0.1194 N 1.465002 1 109.468634 1 180.025623 1 6 5 4 -1.1110 S 1.656055 1 120.000549 1 165.000640 1 7 6 5 2.7097 O 1.421052 1 106.400084 1 -48.543632 1 8 7 6 -0.9350 O 1.420978 1 106.403701 1 178.538225 1 8 7 6 -0.9548 C 1.761931 1 107.219100 1 64.997929 1 8 7 6 -0.6853 C 1.334690 1 122.552811 1 -65.286694 1 11 8 7 -0.0390 Cl 1.736018 1 125.199552 1 -0.025623 1 12 11 8 0.0709 S 1.758866 1 109.604004 1 179.872520 1 12 11 8 0.2604 C 1.758853 1 90.986113 1 0.325708 1 14 12 11 -0.2235 Br 1.890961 1 125.189387 1 179.848782 1 15 14 12 0.0244 C 1.334308 1 109.614542 1 -0.182409 1 15 14 12 -0.0146 N 1.336686 1 107.640479 1 -0.410534 1 4 3 2 -0.4810 O 1.213411 1 110.126526 1 0.265259 1 18 4 3 -0.0672 H 1.089979 1 109.469177 1 -120.291279 1 5 4 3 0.0838 H 1.090018 1 109.467455 1 119.713137 1 5 4 3 0.0818 H 1.090017 1 109.475979 1 60.003497 1 6 5 4 0.0771 H 1.090018 1 109.471488 1 -60.004620 1 6 5 4 0.0919 H 0.970022 1 120.003350 1 -14.998961 1 7 6 5 0.4197 H 1.079977 1 122.547760 1 179.974377 1 17 15 14 0.1717 0 0.000000 0 0.000000 0 0.000000 0 0 0 0