Wall clock time and date at job start Tue Jan 14 2020 18:50:13 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 REAL300016777566.mol2 35 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 11 N O 5 F 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 168.691085 kcal Electronic energy + Delta-G solvation = -34916.506441 eV Core-core repulsion = 28952.241920 eV Total energy + Delta-G solvation = -5964.264521 eV Dipole moment from CM2 point charges = 12.50841 debye Charge on system = -1 No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 25.11 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 -0.68 -17.81 14.06 -20.23 -0.28 -18.09 16 2 C 0.48 12.39 6.76 36.00 0.24 12.63 16 3 O -0.67 -20.33 18.00 -20.23 -0.36 -20.70 16 4 C 0.08 1.50 3.31 -68.10 -0.23 1.28 16 5 H 0.08 1.62 8.14 -51.93 -0.42 1.19 16 6 C -0.10 -1.62 6.20 -24.89 -0.15 -1.78 16 7 C 0.09 1.20 4.43 -24.58 -0.11 1.10 16 8 H 0.07 0.78 8.14 -51.93 -0.42 0.36 16 9 O -0.55 -6.49 13.47 -35.23 -0.47 -6.96 16 10 C 0.09 1.14 6.85 -2.36 -0.02 1.13 16 11 N -0.97 -16.05 3.10 -105.41 -0.33 -16.38 16 12 S 2.72 42.90 5.63 -107.50 -0.60 42.29 16 13 O -0.94 -17.33 16.88 -57.17 -0.96 -18.30 16 14 O -0.95 -14.15 16.62 -57.17 -0.95 -15.10 16 15 C -0.66 -9.76 5.12 -39.58 -0.20 -9.96 16 16 C 0.03 0.38 9.52 -39.59 -0.38 0.00 16 17 C -0.14 -1.80 8.62 -39.59 -0.34 -2.14 16 18 C 0.42 6.64 4.82 -39.58 -0.19 6.45 16 19 F -0.15 -3.42 16.66 2.25 0.04 -3.38 16 20 F -0.14 -3.04 15.31 2.25 0.03 -3.00 16 21 F -0.18 -3.48 15.31 2.25 0.03 -3.44 16 22 F -0.17 -3.44 15.31 2.25 0.03 -3.40 16 23 F -0.17 -3.38 15.32 2.25 0.03 -3.35 16 24 C -0.13 -1.97 8.62 -39.58 -0.34 -2.31 16 25 C 0.10 1.62 7.05 -39.58 -0.28 1.34 16 26 H 0.08 1.26 8.14 -51.93 -0.42 0.84 16 27 H 0.09 1.67 7.84 -51.93 -0.41 1.26 16 28 H 0.38 2.38 9.12 45.56 0.42 2.79 16 29 H 0.08 0.82 7.78 -51.93 -0.40 0.42 16 30 H 0.08 1.02 8.14 -51.93 -0.42 0.60 16 31 H 0.18 1.44 7.62 -52.49 -0.40 1.04 16 32 H 0.19 1.88 7.40 -52.48 -0.39 1.49 16 33 H 0.19 2.67 7.40 -52.49 -0.39 2.29 16 34 H 0.19 3.13 7.60 -52.49 -0.40 2.73 16 LS Contribution 324.29 15.07 4.89 4.89 Total: -1.00 -37.61 324.29 -4.56 -42.17 The number of atoms in the molecule is 34 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 210.864 kcal (2) G-P(sol) polarization free energy of solvation -37.610 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 173.254 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.563 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.173 kcal (6) G-S(sol) free energy of system = (1) + (5) 168.691 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 REAL300016777566.mol2 35 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6812 C 1.219231 1 0.000000 0 0.000000 0 1 0 0 0.4805 O 1.219242 1 119.995314 1 0.000000 0 2 1 0 -0.6743 C 1.506934 1 120.005085 1 179.730533 1 2 1 3 0.0759 H 1.089952 1 109.877935 1 150.699159 1 4 2 1 0.0833 C 1.543261 1 109.882389 1 -88.284595 1 4 2 1 -0.0959 C 1.551587 1 102.943316 1 141.605570 1 6 4 2 0.0946 H 1.089979 1 110.999639 1 82.580342 1 7 6 4 0.0745 O 1.429053 1 111.003950 1 -153.614470 1 7 6 4 -0.5546 C 1.549053 1 101.583392 1 -35.497968 1 7 6 4 0.0881 N 1.470255 1 109.884152 1 29.678988 1 4 2 1 -0.9737 S 1.656025 1 125.817016 1 61.532740 1 11 4 2 2.7182 O 1.421007 1 106.403236 1 23.703456 1 12 11 4 -0.9363 O 1.421018 1 106.401487 1 156.619629 1 12 11 4 -0.9539 C 1.761976 1 107.218106 1 -89.842694 1 12 11 4 -0.6585 C 1.382341 1 120.001655 1 -89.726650 1 15 12 11 0.0326 C 1.382314 1 119.998607 1 179.974377 1 16 15 12 -0.1440 C 1.382326 1 120.004388 1 -0.025623 1 17 16 15 0.4217 Xx 1.810002 1 120.004410 1 179.974377 1 18 17 16 F 8.095726 1 20.473220 1 -62.420625 1 2 1 3 -0.1515 F 1.610029 1 90.001153 1 134.995118 1 19 18 17 -0.1436 F 1.610029 1 89.998847 1 -45.004882 1 19 18 17 -0.1832 F 1.609959 1 89.998897 1 -135.006409 1 19 18 17 -0.1745 F 1.610008 1 89.997879 1 44.997054 1 19 18 17 -0.1697 C 1.382401 1 119.997182 1 -0.053713 1 18 17 16 -0.1275 C 1.382350 1 120.001070 1 -0.134685 1 25 18 17 0.1009 H 1.089939 1 110.721750 1 -100.024511 1 6 4 2 0.0823 H 1.090012 1 110.719209 1 23.244966 1 6 4 2 0.0859 H 0.967004 1 114.000654 1 180.025623 1 9 7 6 0.3762 H 1.089961 1 110.370144 1 155.849188 1 10 7 6 0.0822 H 1.089993 1 110.364980 1 -81.830341 1 10 7 6 0.0781 H 1.080007 1 119.998241 1 -0.025623 1 16 15 12 0.1850 H 1.080042 1 120.002261 1 179.974377 1 17 16 15 0.1865 H 1.079962 1 119.997575 1 180.025623 1 25 18 17 0.1879 H 1.079930 1 120.003345 1 179.974377 1 26 25 18 0.1879 0 0.000000 0 0.000000 0 0.000000 0 0 0 0