Wall clock time and date at job start Mon Jan 13 2020 17:24:33 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 REAL300000674675.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 14 H 15 N O 3 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 235.802240 kcal Electronic energy + Delta-G solvation = -32681.167627 eV Core-core repulsion = 27112.487783 eV Total energy + Delta-G solvation = -5568.679844 eV Dipole moment from CM2 point charges = 14.86370 debye Charge on system = -1 No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 340.111 amu Computer time = 19.35 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 -0.66 -21.64 14.09 -27.83 -0.39 -22.04 16 2 C 0.50 14.86 6.23 36.01 0.22 15.08 16 3 O -0.71 -23.69 16.62 -20.23 -0.34 -24.02 16 4 C -0.12 -2.61 0.61 -154.55 -0.09 -2.70 16 5 C -0.10 -1.69 4.39 -27.89 -0.12 -1.82 16 6 C 0.49 8.00 7.14 -10.98 -0.08 7.92 16 7 O -0.43 -8.78 9.14 -18.44 -0.17 -8.95 16 8 N -0.68 -7.47 5.34 -9.86 -0.05 -7.52 16 9 C 0.23 2.39 6.29 -83.70 -0.53 1.87 16 10 C -0.11 -1.04 8.70 -39.39 -0.34 -1.38 16 11 C -0.04 -0.28 10.04 -39.61 -0.40 -0.68 16 12 C -0.14 -1.18 8.62 -39.55 -0.34 -1.52 16 13 C 0.39 4.65 4.82 -39.61 -0.19 4.46 16 14 F -0.15 -3.05 16.66 2.25 0.04 -3.02 16 15 F -0.16 -2.83 15.31 2.25 0.03 -2.79 16 16 F -0.18 -3.05 15.29 2.25 0.03 -3.02 16 17 F -0.18 -2.92 15.30 2.25 0.03 -2.89 16 18 F -0.16 -2.87 15.32 2.25 0.03 -2.84 16 19 C -0.16 -1.70 8.54 -39.39 -0.34 -2.03 16 20 C -0.10 -1.91 4.69 -25.07 -0.12 -2.02 16 21 C -0.12 -2.16 6.91 -24.74 -0.17 -2.33 16 22 C -0.12 -1.97 6.83 -25.07 -0.17 -2.14 16 23 C -0.11 -2.04 5.97 -25.62 -0.15 -2.19 16 24 H 0.09 1.04 8.13 -51.93 -0.42 0.62 16 25 H 0.09 1.52 8.14 -51.93 -0.42 1.09 16 26 H 0.42 2.98 8.82 -40.82 -0.36 2.62 16 27 H 0.18 1.98 6.24 -52.49 -0.33 1.66 16 28 H 0.18 0.60 8.06 -52.49 -0.42 0.18 16 29 H 0.18 1.31 7.39 -52.48 -0.39 0.92 16 30 H 0.18 1.77 7.39 -52.48 -0.39 1.38 16 31 H 0.04 0.66 7.85 -51.93 -0.41 0.25 16 32 H 0.09 2.04 6.28 -51.93 -0.33 1.71 16 33 H 0.05 0.78 8.14 -51.93 -0.42 0.36 16 34 H 0.06 1.24 8.14 -51.93 -0.42 0.82 16 35 H 0.05 0.74 8.14 -51.93 -0.42 0.32 16 36 H 0.06 0.84 8.14 -51.93 -0.42 0.42 16 37 H 0.08 1.84 6.83 -51.93 -0.35 1.48 16 38 H 0.05 0.80 7.67 -51.92 -0.40 0.40 16 LS Contribution 328.23 15.07 4.95 4.95 Total: -1.00 -42.82 328.23 -4.56 -47.38 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 283.180 kcal (2) G-P(sol) polarization free energy of solvation -42.822 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 240.358 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.555 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.378 kcal (6) G-S(sol) free energy of system = (1) + (5) 235.802 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 REAL300000674675.mol2 39 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6627 C 1.219281 1 0.000000 0 0.000000 0 1 0 0 0.4999 O 1.219225 1 119.996013 1 0.000000 0 2 1 0 -0.7054 C 1.507018 1 119.997671 1 179.722198 1 2 1 3 -0.1217 C 1.529950 1 110.014796 1 -88.608089 1 4 2 1 -0.1031 C 1.506956 1 109.471081 1 59.302194 1 5 4 2 0.4928 O 1.212838 1 120.002294 1 -0.025623 1 6 5 4 -0.4284 N 1.347855 1 119.998754 1 179.974377 1 6 5 4 -0.6798 C 1.399186 1 119.999011 1 175.362959 1 8 6 5 0.2257 C 1.388525 1 120.071689 1 35.338663 1 9 8 6 -0.1064 C 1.381377 1 119.930337 1 180.025623 1 10 9 8 -0.0403 C 1.382585 1 120.068080 1 0.025623 1 11 10 9 -0.1361 C 1.382997 1 120.144003 1 0.025623 1 12 11 10 0.3942 Xx 1.810009 1 119.966363 1 179.974377 1 13 12 11 F 8.965466 1 93.968889 1 134.203937 1 5 1 2 -0.1485 F 1.610018 1 89.998465 1 -45.000511 1 14 13 12 -0.1622 F 1.610018 1 90.001535 1 134.999489 1 14 13 12 -0.1793 F 1.610012 1 89.998600 1 44.997093 1 14 13 12 -0.1762 F 1.609954 1 90.001544 1 -135.000018 1 14 13 12 -0.1580 C 1.380950 1 120.069537 1 -0.322165 1 13 12 11 -0.1612 C 1.542592 1 110.033513 1 32.836973 1 4 2 1 -0.0985 C 1.548912 1 104.199527 1 95.671270 1 21 4 2 -0.1241 C 1.548924 1 102.744098 1 37.940543 1 22 21 4 -0.1225 C 1.538738 1 110.028513 1 150.000004 1 4 2 1 -0.1055 H 1.090043 1 109.466855 1 179.304077 1 5 4 2 0.0863 H 1.089984 1 109.475436 1 -60.698462 1 5 4 2 0.0930 H 0.970044 1 119.999632 1 -4.633012 1 8 6 5 0.4158 H 1.079948 1 120.033486 1 -0.025623 1 10 9 8 0.1814 H 1.080008 1 119.963209 1 180.025623 1 11 10 9 0.1831 H 1.080041 1 119.925451 1 179.974377 1 12 11 10 0.1807 H 1.080048 1 120.034619 1 180.025623 1 20 13 12 0.1834 H 1.090048 1 110.488123 1 -145.647823 1 21 4 2 0.0401 H 1.090061 1 110.490219 1 -23.006026 1 21 4 2 0.0888 H 1.089977 1 110.756683 1 156.253957 1 22 21 4 0.0536 H 1.089964 1 110.758401 1 -80.371610 1 22 21 4 0.0635 H 1.090011 1 110.484401 1 80.736955 1 23 22 21 0.0541 H 1.090033 1 110.486316 1 -156.620730 1 23 22 21 0.0552 H 1.089995 1 110.035781 1 0.025623 1 24 4 2 0.0799 H 1.090080 1 110.029559 1 121.428929 1 24 4 2 0.0483 0 0.000000 0 0.000000 0 0.000000 0 0 0 0