Wall clock time and date at job start Mon Jan 13 2020 19:24:04 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 REAL300008091959.mol2 39 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 15 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 = 191.726463 kcal Electronic energy + Delta-G solvation = -35100.234857 eV Core-core repulsion = 29272.802319 eV Total energy + Delta-G solvation = -5827.432538 eV Dipole moment from CM2 point charges = 9.06382 debye Charge on system = -1 No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 8.95 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 -1.99 9.67 37.16 0.36 -1.63 16 2 C -0.12 -2.00 5.03 -26.73 -0.13 -2.13 16 3 C -0.07 -1.28 2.36 -90.62 -0.21 -1.49 16 4 H 0.07 0.97 8.14 -51.93 -0.42 0.55 16 5 C -0.14 -2.44 8.32 37.16 0.31 -2.13 16 6 C 0.07 1.36 2.56 -69.08 -0.18 1.18 16 7 H 0.08 1.56 7.50 -51.93 -0.39 1.17 16 8 N -1.08 -17.63 5.11 -5.88 -0.03 -17.66 16 9 S 2.70 39.94 5.72 -107.50 -0.61 39.33 16 10 O -0.96 -14.47 17.28 -57.17 -0.99 -15.46 16 11 O -0.95 -15.18 16.63 -57.17 -0.95 -16.13 16 12 C -0.66 -9.61 5.94 -39.58 -0.24 -9.85 16 13 C 0.05 0.65 9.52 -39.58 -0.38 0.28 16 14 C -0.12 -1.84 8.62 -39.58 -0.34 -2.18 16 15 C 0.42 6.69 4.82 -39.58 -0.19 6.50 16 16 F -0.03 -0.59 16.66 2.25 0.04 -0.55 16 17 F -0.22 -4.53 15.31 2.25 0.03 -4.50 16 18 F -0.24 -4.66 15.32 2.25 0.03 -4.63 16 19 F -0.13 -2.40 15.32 2.25 0.03 -2.36 16 20 F -0.16 -3.34 15.31 2.25 0.03 -3.31 16 21 C -0.13 -1.77 8.62 -39.58 -0.34 -2.11 16 22 C 0.05 0.58 9.52 -39.58 -0.38 0.20 16 23 C 0.49 12.38 5.54 36.01 0.20 12.58 16 24 O -0.68 -18.98 16.58 -20.22 -0.34 -19.32 16 25 O -0.69 -20.08 17.23 -20.23 -0.35 -20.43 16 26 H 0.05 0.70 6.57 -51.93 -0.34 0.36 16 27 H 0.05 0.62 8.14 -51.93 -0.42 0.19 16 28 H 0.05 0.57 8.14 -51.93 -0.42 0.15 16 29 H 0.06 1.00 8.14 -51.93 -0.42 0.58 16 30 H 0.08 1.60 7.07 -51.93 -0.37 1.23 16 31 H 0.07 1.50 6.56 -51.93 -0.34 1.16 16 32 H 0.05 0.67 6.56 -51.93 -0.34 0.33 16 33 H 0.05 0.76 6.73 -51.93 -0.35 0.41 16 34 H 0.42 6.15 7.32 -34.47 -0.25 5.90 16 35 H 0.19 2.25 7.62 -52.49 -0.40 1.85 16 36 H 0.19 2.46 7.40 -52.49 -0.39 2.07 16 37 H 0.18 2.06 7.40 -52.49 -0.39 1.67 16 38 H 0.19 1.80 7.62 -52.48 -0.40 1.40 16 LS Contribution 347.88 15.07 5.24 5.24 Total: -1.00 -36.48 347.88 -5.02 -41.50 The number of atoms in the molecule is 38 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 233.227 kcal (2) G-P(sol) polarization free energy of solvation -36.483 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 196.743 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.017 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.500 kcal (6) G-S(sol) free energy of system = (1) + (5) 191.726 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 REAL300008091959.mol2 39 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1489 C 1.530064 1 0.000000 0 0.000000 0 1 0 0 -0.1177 C 1.529969 1 109.471642 1 0.000000 0 2 1 0 -0.0746 H 1.090064 1 109.473964 1 55.002897 1 3 2 1 0.0654 C 1.529957 1 109.472757 1 -65.001281 1 3 2 1 -0.1443 C 1.530026 1 109.469922 1 174.996701 1 3 2 1 0.0698 H 1.089966 1 109.471845 1 -55.002373 1 6 3 2 0.0837 N 1.465034 1 109.468862 1 -174.996787 1 6 3 2 -1.0768 S 1.655978 1 119.999002 1 145.003651 1 8 6 3 2.7012 O 1.420989 1 106.403619 1 178.533198 1 9 8 6 -0.9566 O 1.420987 1 106.405417 1 -48.543923 1 9 8 6 -0.9485 C 1.762001 1 107.218230 1 64.996665 1 9 8 6 -0.6646 C 1.382393 1 119.999468 1 -89.726596 1 12 9 8 0.0459 C 1.382360 1 119.998917 1 180.025623 1 13 12 9 -0.1244 C 1.382374 1 120.001459 1 -0.025628 1 14 13 12 0.4164 Xx 1.809967 1 120.000075 1 179.974377 1 15 14 13 F 9.999448 1 132.524353 1 16.198510 1 3 1 2 -0.0288 F 1.610011 1 89.999306 1 134.998761 1 16 15 14 -0.2195 F 1.609994 1 90.002838 1 -44.998467 1 16 15 14 -0.2426 F 1.609955 1 90.002547 1 -134.999780 1 16 15 14 -0.1339 F 1.610033 1 89.999597 1 45.000838 1 16 15 14 -0.1573 C 1.382334 1 120.000737 1 -0.041983 1 15 14 13 -0.1313 C 1.382357 1 120.003155 1 89.998997 1 12 9 8 0.0454 C 1.507010 1 109.468744 1 65.002553 1 6 3 2 0.4853 O 1.219166 1 120.000620 1 89.998398 1 24 6 3 -0.6775 O 1.219209 1 120.000400 1 -90.004179 1 24 6 3 -0.6858 H 1.090012 1 109.470024 1 59.997378 1 1 2 3 0.0535 H 1.089931 1 109.469551 1 180.025623 1 1 2 3 0.0494 H 1.090003 1 109.470499 1 -59.999962 1 1 2 3 0.0477 H 1.090012 1 109.469980 1 119.997047 1 2 1 3 0.0604 H 1.090003 1 109.470499 1 -120.000038 1 2 1 3 0.0778 H 1.089982 1 109.473751 1 -59.997814 1 5 3 2 0.0717 H 1.090005 1 109.469118 1 60.003957 1 5 3 2 0.0465 H 1.090045 1 109.471199 1 180.025623 1 5 3 2 0.0485 H 0.970026 1 119.999727 1 -35.002547 1 8 6 3 0.4188 H 1.079990 1 119.999794 1 -0.026068 1 13 12 9 0.1868 H 1.079986 1 119.995658 1 179.974377 1 14 13 12 0.1863 H 1.079950 1 120.001141 1 180.025623 1 22 15 14 0.1839 H 1.080064 1 119.997258 1 0.207180 1 23 12 9 0.1884 0 0.000000 0 0.000000 0 0.000000 0 0 0 0