Wall clock time and date at job start Thu Jan 16 2020 19:42:34 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 REAL300017190736.mol2 37 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 12 H 13 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 = 213.490869 kcal Electronic energy + Delta-G solvation = -33969.614950 eV Core-core repulsion = 28170.437666 eV Total energy + Delta-G solvation = -5799.177284 eV Dipole moment from CM2 point charges = 19.11699 debye Charge on system = -1 No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 25.03 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 -0.12 -2.09 8.55 37.16 0.32 -1.77 16 2 C -0.14 -2.90 0.87 -153.51 -0.13 -3.03 16 3 C 0.51 14.83 6.78 36.01 0.24 15.07 16 4 O -0.69 -22.50 17.83 -20.23 -0.36 -22.86 16 5 O -0.69 -22.24 16.65 -20.23 -0.34 -22.57 16 6 C -0.10 -1.71 5.90 -24.90 -0.15 -1.86 16 7 C 0.12 1.51 6.59 -3.06 -0.02 1.49 16 8 N -1.00 -13.29 3.68 -111.42 -0.41 -13.70 16 9 S 2.71 29.78 5.93 -107.50 -0.64 29.15 16 10 O -0.93 -12.57 16.87 -57.17 -0.96 -13.54 16 11 O -0.94 -11.29 16.87 -57.17 -0.96 -12.25 16 12 C -0.67 -5.28 5.97 -39.58 -0.24 -5.51 16 13 C 0.03 0.19 9.52 -39.58 -0.38 -0.19 16 14 C -0.12 -0.84 8.62 -39.59 -0.34 -1.18 16 15 C 0.36 3.42 4.82 -39.58 -0.19 3.23 16 16 F -0.10 -1.79 16.66 2.25 0.04 -1.75 16 17 F -0.27 -4.36 15.31 2.25 0.03 -4.33 16 18 F -0.12 -1.62 15.32 2.25 0.03 -1.59 16 19 F -0.07 -0.86 15.32 2.25 0.03 -0.82 16 20 F -0.17 -2.61 15.31 2.25 0.03 -2.58 16 21 C -0.12 -0.92 8.62 -39.59 -0.34 -1.26 16 22 C 0.03 0.23 9.52 -39.59 -0.38 -0.15 16 23 C 0.14 2.53 5.54 -2.53 -0.01 2.52 16 24 H 0.04 0.54 7.80 -51.93 -0.40 0.13 16 25 H 0.06 1.23 8.07 -51.93 -0.42 0.81 16 26 H 0.05 0.88 8.14 -51.93 -0.42 0.45 16 27 H 0.07 1.36 8.03 -51.93 -0.42 0.94 16 28 H 0.08 1.28 8.05 -51.93 -0.42 0.86 16 29 H 0.07 0.82 8.14 -51.93 -0.42 0.40 16 30 H 0.06 0.58 8.14 -51.93 -0.42 0.16 16 31 H 0.19 0.64 7.62 -52.49 -0.40 0.24 16 32 H 0.19 0.95 7.40 -52.49 -0.39 0.56 16 33 H 0.19 1.20 7.40 -52.49 -0.39 0.81 16 34 H 0.19 1.02 7.62 -52.48 -0.40 0.62 16 35 H 0.07 1.09 8.05 -51.93 -0.42 0.68 16 36 H 0.09 1.81 7.45 -51.93 -0.39 1.43 16 LS Contribution 338.96 15.07 5.11 5.11 Total: -1.00 -40.99 338.96 -5.32 -46.30 The number of atoms in the molecule is 36 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 259.793 kcal (2) G-P(sol) polarization free energy of solvation -40.985 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 218.807 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.316 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.302 kcal (6) G-S(sol) free energy of system = (1) + (5) 213.491 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 REAL300017190736.mol2 37 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1167 C 1.530064 1 0.000000 0 0.000000 0 1 0 0 -0.1404 C 1.507012 1 110.883337 1 0.000000 0 2 1 0 0.5099 O 1.219217 1 120.001095 1 59.300473 1 3 2 1 -0.6891 O 1.219217 1 120.000517 1 -120.701394 1 3 2 1 -0.6911 C 1.551480 1 111.004283 1 123.923499 1 2 1 3 -0.1011 C 1.543254 1 102.942481 1 82.573981 1 6 2 1 0.1208 N 1.470200 1 107.272066 1 22.194530 1 7 6 2 -1.0018 S 1.656009 1 125.649712 1 -178.893026 1 8 7 6 2.7056 O 1.420990 1 106.400813 1 -156.485631 1 9 8 7 -0.9332 O 1.420959 1 106.400000 1 -23.570204 1 9 8 7 -0.9416 C 1.761952 1 107.217931 1 89.973771 1 9 8 7 -0.6706 C 1.382457 1 119.998721 1 -89.728230 1 12 9 8 0.0308 C 1.382353 1 120.000390 1 180.025623 1 13 12 9 -0.1237 C 1.382287 1 119.997514 1 -0.025623 1 14 13 12 0.3643 Xx 1.810055 1 120.000145 1 179.974377 1 15 14 13 F 9.367881 1 38.829026 1 -147.861382 1 2 1 3 -0.1033 F 1.609959 1 90.002172 1 134.999216 1 16 15 14 -0.2656 F 1.610067 1 89.997737 1 -44.997535 1 16 15 14 -0.1245 F 1.609921 1 90.001688 1 -134.995312 1 16 15 14 -0.0653 F 1.610012 1 89.998221 1 45.000845 1 16 15 14 -0.1713 C 1.382384 1 120.003370 1 -0.043291 1 15 14 13 -0.1210 C 1.382275 1 119.997532 1 -0.139537 1 22 15 14 0.0324 C 1.474320 1 108.702363 1 1.054604 1 8 7 6 0.1434 H 1.090012 1 109.470024 1 -176.122756 1 1 2 3 0.0379 H 1.089931 1 109.469551 1 -56.118385 1 1 2 3 0.0628 H 1.090003 1 109.470499 1 63.879904 1 1 2 3 0.0486 H 1.089960 1 110.721692 1 -159.064197 1 6 2 1 0.0744 H 1.090023 1 110.725116 1 -35.789327 1 6 2 1 0.0802 H 1.089988 1 109.878598 1 141.612993 1 7 6 2 0.0734 H 1.089938 1 109.881540 1 -97.226762 1 7 6 2 0.0619 H 1.080020 1 119.996376 1 -0.025623 1 13 12 9 0.1896 H 1.079987 1 119.998179 1 179.974377 1 14 13 12 0.1864 H 1.080012 1 119.995687 1 180.025623 1 22 15 14 0.1879 H 1.080075 1 120.001204 1 180.025623 1 23 22 15 0.1912 H 1.089945 1 110.365031 1 -142.966015 1 24 8 7 0.0688 H 1.090043 1 110.363269 1 94.712773 1 24 8 7 0.0902 0 0.000000 0 0.000000 0 0.000000 0 0 0 0