Wall clock time and date at job start Thu Jan 16 2020 21:00:03 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 REAL300017549749.mol2 36 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 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 = 197.678636 kcal Electronic energy + Delta-G solvation = -33355.786833 eV Core-core repulsion = 27684.150020 eV Total energy + Delta-G solvation = -5671.636813 eV Dipole moment from CM2 point charges = 11.64388 debye Charge on system = -1 No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 5.23 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 -1.80 8.24 37.16 0.31 -1.49 16 2 C -0.14 -1.73 5.61 -26.73 -0.15 -1.88 16 3 C 0.18 2.68 1.86 -67.93 -0.13 2.55 16 4 H 0.08 1.23 7.18 -51.93 -0.37 0.85 16 5 C -0.20 -3.80 5.41 -27.88 -0.15 -3.95 16 6 C 0.49 12.91 7.92 36.00 0.28 13.19 16 7 O -0.70 -17.15 12.46 -20.23 -0.25 -17.40 16 8 O -0.70 -22.29 18.00 -20.23 -0.36 -22.66 16 9 N -1.08 -15.18 4.26 -4.89 -0.02 -15.20 16 10 S 2.70 36.67 5.52 -107.50 -0.59 36.08 16 11 O -0.96 -14.52 17.28 -57.17 -0.99 -15.51 16 12 O -0.95 -12.85 12.85 -57.17 -0.73 -13.59 16 13 C -0.62 -8.82 3.86 -39.58 -0.15 -8.97 16 14 C 0.04 0.55 8.62 -39.59 -0.34 0.21 16 15 C -0.13 -1.86 8.62 -39.59 -0.34 -2.20 16 16 C 0.43 7.29 4.82 -39.58 -0.19 7.10 16 17 F -0.04 -0.80 16.66 2.25 0.04 -0.76 16 18 F -0.19 -4.19 15.31 2.25 0.03 -4.16 16 19 F -0.26 -5.37 15.32 2.25 0.03 -5.34 16 20 F -0.21 -4.30 15.32 2.25 0.03 -4.26 16 21 F -0.11 -2.36 15.31 2.25 0.03 -2.32 16 22 C -0.12 -1.89 8.62 -39.58 -0.34 -2.23 16 23 C 0.06 0.92 8.48 -39.58 -0.34 0.59 16 24 H 0.06 0.76 7.45 -51.93 -0.39 0.37 16 25 H 0.06 0.77 6.15 -51.93 -0.32 0.45 16 26 H 0.04 0.46 8.14 -51.93 -0.42 0.04 16 27 H 0.07 0.80 8.14 -51.93 -0.42 0.38 16 28 H 0.06 0.73 8.14 -51.93 -0.42 0.31 16 29 H 0.07 1.30 8.14 -51.93 -0.42 0.88 16 30 H 0.06 1.19 8.14 -51.93 -0.42 0.76 16 31 H 0.42 5.34 8.89 -34.47 -0.31 5.03 16 32 H 0.18 1.72 7.62 -52.48 -0.40 1.32 16 33 H 0.18 2.21 7.40 -52.48 -0.39 1.82 16 34 H 0.18 2.47 7.40 -52.48 -0.39 2.08 16 35 H 0.18 2.08 7.62 -52.49 -0.40 1.68 16 LS Contribution 320.77 15.07 4.83 4.83 Total: -1.00 -36.81 320.77 -4.56 -41.37 The number of atoms in the molecule is 35 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 239.053 kcal (2) G-P(sol) polarization free energy of solvation -36.814 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.238 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.560 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.374 kcal (6) G-S(sol) free energy of system = (1) + (5) 197.679 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 REAL300017549749.mol2 36 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1514 C 1.529997 1 0.000000 0 0.000000 0 1 0 0 -0.1413 C 1.530016 1 109.468975 1 0.000000 0 2 1 0 0.1781 H 1.090050 1 109.470988 1 54.651571 1 3 2 1 0.0823 C 1.530037 1 109.467264 1 174.643344 1 3 2 1 -0.1980 C 1.506944 1 109.471643 1 -174.998164 1 5 3 2 0.4944 O 1.219239 1 120.002792 1 0.025623 1 6 5 3 -0.6954 O 1.219290 1 120.002369 1 180.025623 1 6 5 3 -0.6989 N 1.464941 1 109.475824 1 -65.353106 1 3 2 1 -1.0788 S 1.655984 1 119.999484 1 100.158917 1 9 3 2 2.7042 O 1.420974 1 106.401527 1 179.322646 1 10 9 3 -0.9634 O 1.421025 1 106.401914 1 -47.761229 1 10 9 3 -0.9480 C 1.761964 1 107.219178 1 65.781536 1 10 9 3 -0.6228 C 1.382368 1 120.000514 1 -89.728023 1 13 10 9 0.0424 C 1.382291 1 120.000314 1 180.025623 1 14 13 10 -0.1292 C 1.382318 1 120.001910 1 -0.025623 1 15 14 13 0.4281 Xx 1.810041 1 120.000805 1 179.974377 1 16 15 14 F 9.957377 1 93.125871 1 18.935571 1 2 1 3 -0.0370 F 1.610032 1 89.997933 1 135.000397 1 17 16 15 -0.1892 F 1.609998 1 89.998887 1 -45.000640 1 17 16 15 -0.2641 F 1.609971 1 89.998771 1 -135.001974 1 17 16 15 -0.2105 F 1.609980 1 89.998823 1 45.002435 1 17 16 15 -0.1121 C 1.382359 1 120.000686 1 -0.040914 1 16 15 14 -0.1233 C 1.382318 1 120.000874 1 90.004047 1 13 10 9 0.0649 H 1.089992 1 109.470004 1 -52.609802 1 1 2 3 0.0629 H 1.090047 1 109.472150 1 67.389064 1 1 2 3 0.0611 H 1.089982 1 109.471594 1 -172.616215 1 1 2 3 0.0435 H 1.089982 1 109.472758 1 120.005266 1 2 1 3 0.0699 H 1.090050 1 109.469075 1 -119.993138 1 2 1 3 0.0635 H 1.089973 1 109.473518 1 -54.995445 1 5 3 2 0.0700 H 1.090043 1 109.467284 1 65.005904 1 5 3 2 0.0648 H 0.970015 1 119.998752 1 -79.845631 1 9 3 2 0.4168 H 1.080040 1 119.999145 1 -0.025623 1 14 13 10 0.1801 H 1.080025 1 120.000028 1 179.974377 1 15 14 13 0.1780 H 1.080029 1 120.001191 1 180.025623 1 23 16 15 0.1789 H 1.080005 1 119.998529 1 0.199114 1 24 13 10 0.1792 0 0.000000 0 0.000000 0 0.000000 0 0 0 0