Wall clock time and date at job start Mon Jan 13 2020 17:32:24 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 REAL300000674680.mol2 29 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 9 N O 3 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 231.128210 kcal Electronic energy + Delta-G solvation = -24211.238681 eV Core-core repulsion = 19237.195153 eV Total energy + Delta-G solvation = -4974.043528 eV Dipole moment from CM2 point charges = 21.94364 debye Charge on system = -1 No. of doubly occupied orbitals = 54 Molecular weight (most abundant/longest-lived isotopes) = 286.064 amu Computer time = 19.31 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 -0.70 -22.88 16.88 -20.23 -0.34 -23.22 15 2 C 0.49 15.16 8.05 36.01 0.29 15.45 15 3 O -0.70 -24.50 18.00 -20.23 -0.36 -24.87 15 4 C -0.17 -3.86 5.07 -27.88 -0.14 -4.00 15 5 C -0.11 -1.84 4.99 -27.88 -0.14 -1.97 15 6 C 0.52 6.72 7.67 -10.98 -0.08 6.64 15 7 O -0.51 -7.76 13.44 5.55 0.07 -7.69 15 8 N -0.67 -5.74 5.34 -9.86 -0.05 -5.79 15 9 C 0.22 1.67 6.29 -83.70 -0.53 1.14 15 10 C -0.11 -0.72 8.70 -39.39 -0.34 -1.06 15 11 C -0.04 -0.16 10.04 -39.61 -0.40 -0.56 15 12 C -0.13 -0.80 8.62 -39.55 -0.34 -1.14 15 13 C 0.40 3.70 4.82 -39.61 -0.19 3.51 15 14 F -0.14 -2.67 16.66 2.25 0.04 -2.64 15 15 F -0.17 -2.54 15.31 2.25 0.03 -2.51 15 16 F -0.17 -2.68 15.29 2.25 0.03 -2.64 15 17 F -0.17 -2.58 15.31 2.25 0.03 -2.55 15 18 F -0.16 -2.61 15.32 2.25 0.03 -2.57 15 19 C -0.16 -1.24 8.54 -39.39 -0.34 -1.58 15 20 H 0.07 1.50 8.10 -51.93 -0.42 1.08 15 21 H 0.07 1.47 8.10 -51.92 -0.42 1.05 15 22 H 0.10 1.64 8.10 -51.93 -0.42 1.22 15 23 H 0.10 1.70 8.10 -51.93 -0.42 1.28 15 24 H 0.42 2.42 8.82 -40.82 -0.36 2.06 15 25 H 0.18 1.35 6.24 -52.49 -0.33 1.03 15 26 H 0.18 0.08 8.06 -52.48 -0.42 -0.34 15 27 H 0.18 0.89 7.39 -52.49 -0.39 0.50 15 28 H 0.19 1.36 7.39 -52.49 -0.39 0.97 15 LS Contribution 274.64 15.07 4.14 4.14 Total: -1.00 -42.92 274.64 -2.15 -45.07 The number of atoms in the molecule is 28 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 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 276.200 kcal (2) G-P(sol) polarization free energy of solvation -42.923 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 233.276 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.148 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.072 kcal (6) G-S(sol) free energy of system = (1) + (5) 231.128 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 REAL300000674680.mol2 29 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6999 C 1.219206 1 0.000000 0 0.000000 0 1 0 0 0.4906 O 1.219237 1 120.000008 1 0.000000 0 2 1 0 -0.6980 C 1.506993 1 120.003531 1 179.730112 1 2 1 3 -0.1696 C 1.530043 1 109.470017 1 -0.025623 1 4 2 1 -0.1101 C 1.507041 1 109.469084 1 180.025623 1 5 4 2 0.5178 O 1.212881 1 120.000410 1 -0.025623 1 6 5 4 -0.5100 N 1.347746 1 119.996996 1 180.025623 1 6 5 4 -0.6733 C 1.399254 1 119.998781 1 175.357261 1 8 6 5 0.2168 C 1.388475 1 120.068178 1 35.337868 1 9 8 6 -0.1087 C 1.381358 1 119.928432 1 180.025623 1 10 9 8 -0.0409 C 1.382617 1 120.068567 1 0.025623 1 11 10 9 -0.1325 C 1.382988 1 120.141645 1 0.025623 1 12 11 10 0.3959 Xx 1.810044 1 119.962934 1 180.025623 1 13 12 11 F 8.965400 1 150.430947 1 -143.611321 1 5 1 2 -0.1411 F 1.610017 1 89.999394 1 -45.002779 1 14 13 12 -0.1667 F 1.609944 1 90.000870 1 134.999630 1 14 13 12 -0.1736 F 1.609974 1 90.001608 1 44.996699 1 14 13 12 -0.1732 F 1.610041 1 89.998657 1 -135.000695 1 14 13 12 -0.1633 C 1.380942 1 120.070501 1 -0.325310 1 13 12 11 -0.1569 H 1.089942 1 109.476861 1 119.999800 1 4 2 1 0.0666 H 1.090092 1 109.467854 1 -120.001696 1 4 2 1 0.0668 H 1.090022 1 109.472211 1 -59.998271 1 5 4 2 0.1031 H 1.089947 1 109.468053 1 60.000781 1 5 4 2 0.1033 H 0.970000 1 120.001407 1 -4.639036 1 8 6 5 0.4244 H 1.079959 1 120.037128 1 -0.025623 1 10 9 8 0.1805 H 1.080033 1 119.967875 1 179.974377 1 11 10 9 0.1838 H 1.080000 1 119.924227 1 179.974377 1 12 11 10 0.1823 H 1.080016 1 120.033277 1 179.974377 1 20 13 12 0.1860 0 0.000000 0 0.000000 0 0.000000 0 0 0 0