Wall clock time and date at job start Thu Jan 16 2020 22:27:10 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 REAL300017941732.mol2 34 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 10 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 = 211.314424 kcal Electronic energy + Delta-G solvation = -32415.723133 eV Core-core repulsion = 26581.533040 eV Total energy + Delta-G solvation = -5834.190094 eV Dipole moment from CM2 point charges = 16.63602 debye Charge on system = -1 No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 28.84 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 -2.75 8.43 37.16 0.31 -2.44 16 2 C 0.01 0.31 1.04 -91.77 -0.10 0.22 16 3 C -0.15 -2.65 8.42 37.16 0.31 -2.34 16 4 O -0.09 -1.72 10.55 -32.17 -0.34 -2.06 16 5 N -0.99 -12.70 6.11 60.35 0.37 -12.33 16 6 S 2.72 28.96 6.00 -107.50 -0.65 28.32 16 7 O -0.94 -9.85 17.28 -57.17 -0.99 -10.84 16 8 O -0.92 -12.88 17.29 -57.89 -1.00 -13.88 16 9 C -0.67 -5.78 5.97 -39.58 -0.24 -6.02 16 10 C 0.06 0.50 9.52 -39.58 -0.38 0.12 16 11 C -0.13 -1.19 8.62 -39.58 -0.34 -1.53 16 12 C 0.42 4.47 4.82 -39.58 -0.19 4.28 16 13 F -0.14 -2.69 16.67 2.25 0.04 -2.65 16 14 F -0.17 -2.74 15.30 2.25 0.03 -2.70 16 15 F -0.17 -2.67 15.32 2.25 0.03 -2.64 16 16 F -0.17 -2.71 15.32 2.25 0.03 -2.67 16 17 F -0.15 -2.58 15.31 2.25 0.03 -2.55 16 18 C -0.13 -1.02 8.62 -39.58 -0.34 -1.36 16 19 C 0.04 0.23 9.52 -39.58 -0.38 -0.15 16 20 C 0.52 15.23 6.80 36.00 0.24 15.48 16 21 O -0.67 -21.38 17.67 -20.23 -0.36 -21.74 16 22 O -0.67 -21.69 17.40 -26.62 -0.46 -22.16 16 23 H 0.07 1.38 8.09 -51.93 -0.42 0.96 16 24 H 0.06 1.19 8.14 -51.93 -0.42 0.77 16 25 H 0.05 0.63 6.96 -51.93 -0.36 0.27 16 26 H 0.05 0.59 6.96 -51.93 -0.36 0.22 16 27 H 0.06 1.06 8.14 -51.93 -0.42 0.64 16 28 H 0.08 1.37 8.09 -51.93 -0.42 0.95 16 29 H 0.42 4.22 6.55 -34.47 -0.23 4.00 16 30 H 0.20 1.60 7.62 -52.49 -0.40 1.20 16 31 H 0.19 1.58 7.40 -52.49 -0.39 1.19 16 32 H 0.19 1.11 7.40 -52.49 -0.39 0.72 16 33 H 0.19 0.55 7.62 -52.49 -0.40 0.15 16 LS Contribution 324.95 15.07 4.90 4.90 Total: -1.00 -42.01 324.95 -3.65 -45.66 The number of atoms in the molecule is 33 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 256.979 kcal (2) G-P(sol) polarization free energy of solvation -42.013 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 214.966 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.651 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.664 kcal (6) G-S(sol) free energy of system = (1) + (5) 211.314 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 REAL300017941732.mol2 34 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1519 C 1.530064 1 0.000000 0 0.000000 0 1 0 0 0.0148 C 1.529969 1 109.471642 1 0.000000 0 2 1 0 -0.1521 O 1.429059 1 109.467482 1 119.998183 1 2 1 3 -0.0907 N 1.415965 1 114.001349 1 -60.002261 1 4 2 1 -0.9949 S 1.655979 1 119.999191 1 179.974377 1 5 4 2 2.7224 O 1.421008 1 106.402882 1 178.544075 1 6 5 4 -0.9371 O 1.421085 1 106.403245 1 -48.536378 1 6 5 4 -0.9205 C 1.761996 1 107.216871 1 65.002468 1 6 5 4 -0.6710 C 1.382391 1 120.000694 1 -89.724667 1 9 6 5 0.0559 C 1.382325 1 119.998918 1 180.025623 1 10 9 6 -0.1275 C 1.382366 1 120.003007 1 -0.028957 1 11 10 9 0.4151 Xx 1.809975 1 120.002757 1 179.974377 1 12 11 10 F 9.462583 1 152.882301 1 89.951514 1 2 1 3 -0.1375 F 1.610011 1 89.997864 1 135.000822 1 13 12 11 -0.1679 F 1.610001 1 90.001787 1 -44.994169 1 13 12 11 -0.1663 F 1.609984 1 90.002423 1 -134.999021 1 13 12 11 -0.1737 F 1.610050 1 89.997608 1 45.003654 1 13 12 11 -0.1509 C 1.382383 1 119.997950 1 -0.038213 1 12 11 10 -0.1335 C 1.382318 1 120.000985 1 -0.143898 1 19 12 11 0.0361 C 1.506982 1 109.471837 1 -120.003333 1 2 1 3 0.5222 O 1.219252 1 119.993232 1 60.003146 1 21 2 1 -0.6708 O 1.219176 1 120.001259 1 -119.997551 1 21 2 1 -0.6682 H 1.090012 1 109.470024 1 59.997378 1 1 2 3 0.0742 H 1.089931 1 109.469551 1 180.025623 1 1 2 3 0.0621 H 1.090003 1 109.470499 1 -59.999962 1 1 2 3 0.0454 H 1.090003 1 109.471402 1 60.000515 1 3 2 1 0.0454 H 1.090015 1 109.472302 1 179.974377 1 3 2 1 0.0591 H 1.090012 1 109.473749 1 -59.999659 1 3 2 1 0.0752 H 0.969988 1 119.998108 1 0.025623 1 5 4 2 0.4155 H 1.079980 1 120.001300 1 -0.026094 1 10 9 6 0.1994 H 1.079988 1 120.000679 1 179.974377 1 11 10 9 0.1909 H 1.079998 1 120.001583 1 180.025623 1 19 12 11 0.1886 H 1.080009 1 120.001775 1 179.974377 1 20 19 12 0.1921 0 0.000000 0 0.000000 0 0.000000 0 0 0 0