Wall clock time and date at job start Tue Jan 14 2020 12:29:51 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 REAL300025569601.mol2 30 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 9 H 7 N 3 O 4 F 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 311.437925 kcal Electronic energy + Delta-G solvation = -30278.740800 eV Core-core repulsion = 24535.808096 eV Total energy + Delta-G solvation = -5742.932705 eV Dipole moment from CM2 point charges = 18.84674 debye Charge on system = -1 No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 348.026 amu Computer time = 13.68 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 -0.59 -18.66 18.07 -19.17 -0.35 -19.01 15 2 C 0.48 13.90 9.62 53.44 0.51 14.41 15 3 N -0.63 -16.22 10.58 -14.53 -0.15 -16.37 15 4 C 0.16 3.59 8.01 -155.64 -1.25 2.35 15 5 C 0.22 3.13 6.84 -5.20 -0.04 3.09 15 6 N -1.09 -13.28 5.97 -11.66 -0.07 -13.35 15 7 S 2.70 25.42 5.74 -107.50 -0.62 24.80 15 8 O -0.94 -10.76 17.28 -57.17 -0.99 -11.75 15 9 O -0.94 -10.77 16.76 -57.17 -0.96 -11.73 15 10 C -0.67 -4.26 5.95 -39.58 -0.24 -4.49 15 11 C 0.03 0.17 9.52 -39.58 -0.38 -0.21 15 12 C -0.13 -0.80 8.62 -39.58 -0.34 -1.14 15 13 C 0.41 3.54 4.82 -39.59 -0.19 3.35 15 14 F -0.01 -0.09 16.66 2.25 0.04 -0.05 15 15 F -0.22 -3.16 15.31 2.25 0.03 -3.12 15 16 F -0.24 -3.37 15.31 2.25 0.03 -3.33 15 17 F -0.18 -2.57 15.32 2.25 0.03 -2.54 15 18 F -0.12 -1.56 15.31 2.25 0.03 -1.52 15 19 C -0.13 -0.84 8.62 -39.58 -0.34 -1.18 15 20 C 0.04 0.19 9.52 -39.58 -0.38 -0.18 15 21 N -0.47 -11.54 12.33 32.12 0.40 -11.14 15 22 O -0.06 -1.71 11.35 -7.38 -0.08 -1.79 15 23 H 0.10 1.16 7.75 -51.93 -0.40 0.75 15 24 H 0.08 0.83 8.14 -51.93 -0.42 0.41 15 25 H 0.44 6.02 7.92 -34.47 -0.27 5.74 15 26 H 0.19 0.51 7.62 -52.48 -0.40 0.11 15 27 H 0.19 0.90 7.40 -52.49 -0.39 0.51 15 28 H 0.19 0.99 7.40 -52.48 -0.39 0.60 15 29 H 0.19 0.57 7.62 -52.48 -0.40 0.17 15 LS Contribution 301.35 15.07 4.54 4.54 Total: -1.00 -38.65 301.35 -3.41 -42.06 The number of atoms in the molecule is 29 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 353.500 kcal (2) G-P(sol) polarization free energy of solvation -38.653 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 314.847 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.409 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.062 kcal (6) G-S(sol) free energy of system = (1) + (5) 311.438 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 REAL300025569601.mol2 30 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5888 C 1.219031 1 0.000000 0 0.000000 0 1 0 0 0.4783 N 1.343434 1 126.572194 1 0.000000 0 2 1 0 -0.6343 C 1.316992 1 105.819395 1 179.974377 1 3 2 1 0.1645 C 1.507012 1 126.178784 1 180.025623 1 4 3 2 0.2238 N 1.464953 1 109.470096 1 0.025623 1 5 4 3 -1.0934 S 1.656074 1 119.996858 1 165.000164 1 6 5 4 2.7024 O 1.420991 1 106.400729 1 178.536883 1 7 6 5 -0.9406 O 1.420971 1 106.402681 1 -48.539763 1 7 6 5 -0.9377 C 1.762009 1 107.218859 1 64.998974 1 7 6 5 -0.6748 C 1.382285 1 120.001442 1 -89.722431 1 10 7 6 0.0326 C 1.382420 1 120.002171 1 180.025623 1 11 10 7 -0.1290 C 1.382268 1 119.998493 1 -0.028001 1 12 11 10 0.4100 Xx 1.809949 1 120.002536 1 179.974377 1 13 12 11 F 9.773544 1 145.295754 1 106.749621 1 4 1 2 -0.0055 F 1.609990 1 90.001915 1 135.000393 1 14 13 12 -0.2207 F 1.609988 1 89.998151 1 -44.996050 1 14 13 12 -0.2382 F 1.609939 1 90.003171 1 -134.999636 1 14 13 12 -0.1829 F 1.610039 1 89.996895 1 45.000450 1 14 13 12 -0.1161 C 1.382373 1 119.999439 1 -0.041723 1 13 12 11 -0.1307 C 1.382347 1 120.002582 1 -0.143973 1 20 13 12 0.0368 N 1.336657 1 107.635464 1 -0.025623 1 4 3 2 -0.4713 O 1.213365 1 110.129389 1 -0.268557 1 22 4 3 -0.0622 H 1.089996 1 109.469931 1 120.004691 1 5 4 3 0.0966 H 1.089993 1 109.467676 1 -119.999685 1 5 4 3 0.0799 H 0.969933 1 120.005754 1 -14.998789 1 6 5 4 0.4388 H 1.080031 1 119.998799 1 -0.030442 1 11 10 7 0.1941 H 1.079974 1 120.000094 1 179.974377 1 12 11 10 0.1877 H 1.080092 1 120.000392 1 180.025623 1 20 13 12 0.1881 H 1.080029 1 119.998542 1 179.974377 1 21 20 13 0.1922 0 0.000000 0 0.000000 0 0.000000 0 0 0 0