Wall clock time and date at job start Fri Jan 17 2020 01:26:39 CHARGE=0 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 REAL300018669111.mol2 45 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 15 H 21 N O 4 F 3 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = -68.756246 kcal Electronic energy + Delta-G solvation = -30104.296714 eV Core-core repulsion = 24959.786884 eV Total energy + Delta-G solvation = -5144.509830 eV Dipole moment from CM2 point charges = 29.31989 debye No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.161 amu Computer time = 0.99 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 -0.69 -14.53 17.50 -20.22 -0.35 -14.88 16 2 C 0.50 8.88 3.59 36.00 0.13 9.01 16 3 O -0.69 -15.33 17.85 -20.23 -0.36 -15.69 16 4 C -0.17 -1.63 2.18 -91.77 -0.20 -1.83 16 5 C -0.09 -0.20 4.64 -26.73 -0.12 -0.33 16 6 C -0.11 0.34 5.03 -26.73 -0.13 0.21 16 7 C -0.15 1.88 5.44 -26.73 -0.15 1.73 16 8 C -0.01 0.22 5.37 -3.82 -0.02 0.20 16 9 N -0.51 12.63 1.74 -115.06 -0.20 12.43 16 10 H 0.43 -11.18 8.66 -39.29 -0.34 -11.52 16 11 H 0.43 -11.40 8.66 -39.29 -0.34 -11.74 16 12 C 0.05 -1.09 5.49 -4.98 -0.03 -1.12 16 13 C -0.16 3.11 5.36 -104.53 -0.56 2.55 16 14 C -0.05 0.87 9.68 -39.63 -0.38 0.49 16 15 C -0.11 1.23 9.75 -39.25 -0.38 0.85 16 16 C 0.32 -2.64 9.80 -38.72 -0.38 -3.01 16 17 O -0.64 -0.85 17.25 -57.73 -1.00 -1.85 16 18 O -0.64 -0.80 17.25 -57.73 -1.00 -1.80 16 19 C -0.11 1.26 9.75 -39.25 -0.38 0.88 16 20 C -0.05 0.91 9.68 -39.63 -0.38 0.52 16 21 C -0.14 -1.20 4.80 -26.73 -0.13 -1.33 16 22 C 0.45 5.10 3.15 37.16 0.12 5.22 16 23 F -0.16 -2.65 14.94 2.25 0.03 -2.61 16 24 F -0.20 -1.96 17.32 2.25 0.04 -1.92 16 25 F -0.19 -2.10 16.71 2.25 0.04 -2.06 16 26 H 0.07 0.72 7.64 -51.93 -0.40 0.33 16 27 H 0.07 0.27 7.97 -51.93 -0.41 -0.15 16 28 H 0.05 -0.05 8.14 -51.93 -0.42 -0.48 16 29 H 0.07 -0.24 8.14 -51.93 -0.42 -0.66 16 30 H 0.08 0.11 7.38 -51.93 -0.38 -0.28 16 31 H 0.09 -1.12 8.14 -51.93 -0.42 -1.54 16 32 H 0.08 -1.22 8.14 -51.93 -0.42 -1.64 16 33 H 0.13 -2.69 8.14 -51.93 -0.42 -3.12 16 34 H 0.14 -2.56 8.14 -51.93 -0.42 -2.98 16 35 H 0.15 -3.63 8.08 -51.93 -0.42 -4.05 16 36 H 0.15 -3.58 8.08 -51.93 -0.42 -4.00 16 37 H 0.17 -3.38 8.06 -52.49 -0.42 -3.81 16 38 H 0.18 -1.83 7.77 -52.49 -0.41 -2.24 16 39 H 0.35 -0.25 8.90 45.56 0.41 0.15 16 40 H 0.35 -0.27 8.90 45.56 0.41 0.13 16 41 H 0.18 -1.88 7.77 -52.49 -0.41 -2.29 16 42 H 0.17 -3.47 8.06 -52.48 -0.42 -3.89 16 43 H 0.11 0.99 7.97 -51.93 -0.41 0.57 16 44 H 0.09 0.37 8.14 -51.93 -0.42 -0.05 16 LS Contribution 385.22 15.07 5.81 5.81 Total: 0.00 -54.84 385.22 -6.94 -61.78 The number of atoms in the molecule is 44 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 -6.975 kcal (2) G-P(sol) polarization free energy of solvation -54.844 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -61.819 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.937 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -61.781 kcal (6) G-S(sol) free energy of system = (1) + (5) -68.756 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=0 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 REAL300018669111.mol2 45 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6902 C 1.219186 1 0.000000 0 0.000000 0 1 0 0 0.4993 O 1.219244 1 119.996661 1 0.000000 0 2 1 0 -0.6864 C 1.506961 1 120.003587 1 180.025623 1 2 1 3 -0.1694 C 1.529960 1 109.474199 1 59.997474 1 4 2 1 -0.0901 C 1.530012 1 109.470561 1 65.001491 1 5 4 2 -0.1148 C 1.530062 1 109.470615 1 180.025623 1 6 5 4 -0.1459 C 1.529978 1 109.467091 1 179.974377 1 7 6 5 -0.0113 N 1.469054 1 109.466481 1 179.974377 1 8 7 6 -0.5103 H 1.009045 1 109.470470 1 60.002311 1 9 8 7 0.4293 H 1.008974 1 109.471962 1 -59.999805 1 9 8 7 0.4274 C 1.469022 1 109.470708 1 179.974377 1 9 8 7 0.0462 C 1.506958 1 109.470555 1 179.974377 1 12 9 8 -0.1589 C 1.383724 1 119.876242 1 90.001029 1 13 12 9 -0.0512 C 1.379738 1 120.122175 1 179.974377 1 14 13 12 -0.1061 C 1.393859 1 119.875909 1 0.025623 1 15 14 13 0.3239 Xx 1.570069 1 120.119977 1 179.974377 1 16 15 14 O 1.419994 1 120.001200 1 0.025623 1 17 16 15 -0.6362 O 1.420003 1 119.996571 1 179.974377 1 17 16 15 -0.6387 C 1.393932 1 119.760821 1 0.253055 1 16 15 14 -0.1068 C 1.379710 1 119.869361 1 -0.486931 1 20 16 15 -0.0522 C 1.530081 1 109.469865 1 -60.003290 1 4 2 1 -0.1433 C 1.529981 1 109.470053 1 -64.996202 1 22 4 2 0.4483 F 1.398897 1 109.474310 1 59.997401 1 23 22 4 -0.1623 F 1.399065 1 109.467516 1 180.025623 1 23 22 4 -0.1958 F 1.399063 1 109.467200 1 -60.005306 1 23 22 4 -0.1897 H 1.089946 1 109.474352 1 180.025623 1 4 2 1 0.0740 H 1.090045 1 109.469119 1 -55.000213 1 5 4 2 0.0725 H 1.090001 1 109.471795 1 -174.992695 1 5 4 2 0.0529 H 1.089915 1 109.471232 1 60.000146 1 6 5 4 0.0704 H 1.090036 1 109.470186 1 -60.001260 1 6 5 4 0.0828 H 1.090045 1 109.472291 1 59.996320 1 7 6 5 0.0874 H 1.089954 1 109.469406 1 -60.000982 1 7 6 5 0.0835 H 1.089997 1 109.471358 1 60.000075 1 8 7 6 0.1344 H 1.089954 1 109.473435 1 -60.003395 1 8 7 6 0.1370 H 1.089997 1 109.468848 1 60.001940 1 12 9 8 0.1476 H 1.089989 1 109.469196 1 -59.994436 1 12 9 8 0.1486 H 1.079992 1 119.941012 1 0.025623 1 14 13 12 0.1713 H 1.080018 1 120.061039 1 179.974377 1 15 14 13 0.1800 H 0.966923 1 114.001892 1 180.025623 1 18 17 16 0.3461 H 0.967075 1 113.997801 1 179.974377 1 19 17 16 0.3458 H 1.079967 1 120.062798 1 179.747753 1 20 16 15 0.1795 H 1.080108 1 119.936329 1 -179.766851 1 21 20 16 0.1702 H 1.090047 1 109.466578 1 55.002271 1 22 4 2 0.1095 H 1.089991 1 109.471543 1 174.999700 1 22 4 2 0.0918 0 0.000000 0 0.000000 0 0.000000 0 0 0 0