Wall clock time and date at job start Mon Jan 13 2020 21:21:36 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 REAL300007645228.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 9 N O 4 F 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 201.426843 kcal Electronic energy + Delta-G solvation = -28334.793006 eV Core-core repulsion = 22974.393965 eV Total energy + Delta-G solvation = -5360.399041 eV Dipole moment from CM2 point charges = 17.19283 debye Charge on system = -1 No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 322.036 amu Computer time = 10.70 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 C -0.15 -2.47 9.50 37.16 0.35 -2.11 15 2 C 0.07 1.35 3.37 -69.08 -0.23 1.12 15 3 H 0.09 1.61 7.50 -51.93 -0.39 1.22 15 4 N -1.07 -18.36 5.44 -5.88 -0.03 -18.39 15 5 S 2.68 37.26 5.72 -107.50 -0.61 36.64 15 6 O -0.95 -14.82 17.28 -57.17 -0.99 -15.81 15 7 O -0.93 -14.68 16.63 -57.17 -0.95 -15.63 15 8 C -0.62 -6.19 5.07 -39.58 -0.20 -6.39 15 9 C -0.01 -0.03 8.56 -39.59 -0.34 -0.37 15 10 C -0.08 -0.32 10.05 -39.58 -0.40 -0.72 15 11 C -0.06 -0.41 8.62 -39.58 -0.34 -0.75 15 12 C 0.35 3.79 4.82 -39.58 -0.19 3.60 15 13 F -0.13 -2.60 16.66 2.25 0.04 -2.56 15 14 F -0.18 -2.81 15.31 2.25 0.03 -2.77 15 15 F -0.16 -2.67 15.31 2.25 0.03 -2.63 15 16 F -0.18 -2.80 15.32 2.25 0.03 -2.76 15 17 F -0.16 -2.69 15.31 2.25 0.03 -2.66 15 18 C -0.01 -0.14 8.10 -39.58 -0.32 -0.46 15 19 C 0.50 14.35 7.23 36.00 0.26 14.61 15 20 O -0.68 -22.06 18.00 -20.23 -0.36 -22.43 15 21 O -0.68 -21.37 17.09 -20.23 -0.35 -21.72 15 22 H 0.06 1.11 8.14 -51.93 -0.42 0.68 15 23 H 0.04 0.43 6.15 -51.93 -0.32 0.11 15 24 H 0.07 1.15 8.14 -51.93 -0.42 0.73 15 25 H 0.43 7.60 8.15 -34.47 -0.28 7.32 15 26 H 0.18 0.92 7.62 -52.49 -0.40 0.52 15 27 H 0.19 -0.06 8.06 -52.48 -0.42 -0.48 15 28 H 0.19 0.90 7.40 -52.48 -0.39 0.51 15 29 H 0.20 2.12 6.96 -52.48 -0.37 1.75 15 LS Contribution 291.50 15.07 4.39 4.39 Total: -1.00 -41.86 291.50 -3.55 -45.41 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 246.836 kcal (2) G-P(sol) polarization free energy of solvation -41.861 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 204.975 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.548 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.409 kcal (6) G-S(sol) free energy of system = (1) + (5) 201.427 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 REAL300007645228.mol2 30 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1546 C 1.530064 1 0.000000 0 0.000000 0 1 0 0 0.0682 H 1.090012 1 109.469980 1 0.000000 0 2 1 0 0.0895 N 1.464955 1 109.469949 1 120.002587 1 2 1 3 -1.0726 S 1.656054 1 119.999279 1 -95.001000 1 4 2 1 2.6850 O 1.421002 1 106.399892 1 178.542555 1 5 4 2 -0.9459 O 1.420932 1 106.404173 1 -48.536994 1 5 4 2 -0.9334 C 1.761987 1 107.216207 1 65.002394 1 5 4 2 -0.6244 C 1.382051 1 120.001623 1 -89.728849 1 8 5 4 -0.0051 C 1.382542 1 120.001418 1 179.974377 1 9 8 5 -0.0797 C 1.382199 1 120.001498 1 -0.025623 1 10 9 8 -0.0633 C 1.382505 1 119.999510 1 -0.027507 1 11 10 9 0.3535 Xx 1.809916 1 120.002917 1 179.974377 1 12 11 10 F 8.196357 1 56.709908 1 97.091058 1 2 1 3 -0.1326 F 1.609936 1 89.999995 1 -45.000500 1 13 12 11 -0.1805 F 1.609968 1 90.004052 1 135.002269 1 13 12 11 -0.1554 F 1.609932 1 90.001472 1 45.001283 1 13 12 11 -0.1763 F 1.610010 1 90.002575 1 -134.999850 1 13 12 11 -0.1593 C 1.382245 1 119.997632 1 -0.182691 1 12 11 10 -0.0131 C 1.506966 1 109.472393 1 -119.993727 1 2 1 3 0.5022 O 1.219259 1 120.003517 1 89.995609 1 20 2 1 -0.6841 O 1.219221 1 119.996545 1 -89.999374 1 20 2 1 -0.6812 H 1.090012 1 109.470024 1 179.974377 1 1 2 3 0.0646 H 1.089931 1 109.469551 1 -60.001204 1 1 2 3 0.0376 H 1.090003 1 109.470499 1 59.997085 1 1 2 3 0.0718 H 0.970000 1 120.002014 1 85.002859 1 4 2 1 0.4297 H 1.079978 1 120.001897 1 -0.025623 1 9 8 5 0.1846 H 1.080051 1 120.003608 1 179.974377 1 10 9 8 0.1878 H 1.080037 1 120.000372 1 179.974377 1 11 10 9 0.1902 H 1.080025 1 119.997912 1 180.025623 1 19 12 11 0.1969 0 0.000000 0 0.000000 0 0.000000 0 0 0 0