Wall clock time and date at job start Wed Jan 15 2020 10:20:43 CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010613802.mol2 38 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 13 H 16 N O 2 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 364.624063 kcal Electronic energy + Delta-G solvation = -29548.796684 eV Core-core repulsion = 24418.955566 eV Total energy + Delta-G solvation = -5129.841118 eV Dipole moment from CM2 point charges = 29.48916 debye No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 313.119 amu Computer time = 12.72 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 -0.06 1.74 8.28 127.69 1.06 2.79 16 2 N -0.40 9.99 0.38 -927.05 -0.35 9.64 16 3 H 0.42 -5.18 5.36 -89.70 -0.48 -5.66 16 4 C 0.05 -1.66 4.81 85.55 0.41 -1.25 16 5 C -0.08 2.25 4.73 -19.87 -0.09 2.15 16 6 C -0.05 1.67 7.83 22.27 0.17 1.84 16 7 C -0.04 1.11 10.05 22.27 0.22 1.33 16 8 C -0.11 1.67 8.62 22.27 0.19 1.86 16 9 C 0.31 -2.06 4.82 22.27 0.11 -1.95 16 10 F -0.21 -5.63 16.66 44.97 0.75 -4.88 16 11 F -0.16 -2.00 15.32 44.97 0.69 -1.31 16 12 F -0.17 -2.93 15.30 44.97 0.69 -2.24 16 13 F -0.17 -2.50 15.31 44.97 0.69 -1.81 16 14 F -0.16 -2.18 15.32 44.97 0.69 -1.49 16 15 C -0.11 1.66 8.28 22.27 0.18 1.85 16 16 C 0.07 -1.50 4.69 86.30 0.40 -1.09 16 17 C -0.23 0.45 1.47 -52.93 -0.08 0.37 16 18 C 0.49 9.84 6.14 71.23 0.44 10.28 16 19 O -0.73 -24.69 17.16 19.05 0.33 -24.37 16 20 O -0.72 -17.64 15.45 19.04 0.29 -17.35 16 21 C -0.14 0.57 9.56 30.61 0.29 0.86 16 22 C -0.15 0.13 9.96 30.61 0.30 0.43 16 23 H 0.07 -1.09 6.39 -2.39 -0.02 -1.10 16 24 H 0.13 -3.99 5.92 -2.38 -0.01 -4.00 16 25 H 0.18 -7.64 8.08 -2.39 -0.02 -7.66 16 26 H 0.16 -5.84 7.97 -2.39 -0.02 -5.86 16 27 H 0.22 -10.91 8.03 -2.39 -0.02 -10.93 16 28 H 0.24 -11.43 7.93 -2.91 -0.02 -11.46 16 29 H 0.23 -8.35 8.06 -2.91 -0.02 -8.37 16 30 H 0.18 -2.49 7.40 -2.91 -0.02 -2.51 16 31 H 0.18 -2.13 7.40 -2.91 -0.02 -2.15 16 32 H 0.19 -6.87 7.84 -2.39 -0.02 -6.89 16 33 H 0.14 -3.33 8.02 -2.39 -0.02 -3.35 16 34 H 0.06 0.41 7.67 -2.39 -0.02 0.40 16 35 H 0.16 -2.71 8.05 -2.38 -0.02 -2.73 16 36 H 0.15 -1.59 8.14 -2.39 -0.02 -1.61 16 37 H 0.05 0.49 8.14 -2.38 -0.02 0.47 16 Total: 0.00 -104.35 320.54 6.62 -97.73 The number of atoms in the molecule is 37 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 462.355 kcal (2) G-P(sol) polarization free energy of solvation -104.349 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 358.007 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.617 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.731 kcal (6) G-S(sol) free energy of system = (1) + (5) 364.624 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010613802.mol2 38 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0615 N 1.469057 1 0.000000 0 0.000000 0 1 0 0 -0.3964 H 1.008969 1 109.472243 1 0.000000 0 2 1 0 0.4185 C 1.469018 1 109.469002 1 -120.002229 1 2 1 3 0.0457 C 1.506914 1 109.473264 1 65.004040 1 4 2 1 -0.0767 C 1.382136 1 119.997119 1 -89.731553 1 5 4 2 -0.0472 C 1.382563 1 120.002331 1 180.025623 1 6 5 4 -0.0379 C 1.382163 1 119.996174 1 -0.025623 1 7 6 5 -0.1052 C 1.382478 1 120.003365 1 -0.025623 1 8 7 6 0.3147 Xx 1.810070 1 120.004614 1 179.974377 1 9 8 7 F 7.257872 1 111.434001 1 -51.806370 1 2 1 3 -0.2118 F 1.610022 1 89.995808 1 -45.001499 1 10 9 8 -0.1576 F 1.609939 1 90.001235 1 135.001303 1 10 9 8 -0.1682 F 1.609991 1 89.996462 1 44.997220 1 10 9 8 -0.1657 F 1.609991 1 89.998429 1 -134.999332 1 10 9 8 -0.1641 C 1.382135 1 119.999710 1 -0.185264 1 9 8 7 -0.1097 C 1.468989 1 109.469055 1 119.996213 1 2 1 3 0.0664 C 1.529957 1 109.472536 1 -64.999628 1 17 2 1 -0.2339 C 1.506963 1 115.550626 1 -34.328032 1 18 17 2 0.4923 O 1.219204 1 120.003881 1 149.999011 1 19 18 17 -0.7260 O 1.219260 1 119.999577 1 -30.004591 1 19 18 17 -0.7229 C 1.529999 1 117.498180 1 111.378775 1 18 17 2 -0.1363 C 1.530009 1 117.497154 1 180.025623 1 18 17 2 -0.1519 H 1.089918 1 109.474586 1 -59.998621 1 1 2 3 0.0740 H 1.090045 1 109.470400 1 60.002887 1 1 2 3 0.1254 H 1.090003 1 109.470330 1 180.025623 1 1 2 3 0.1838 H 1.090005 1 109.467195 1 -174.999229 1 4 2 1 0.1574 H 1.090018 1 109.471129 1 -55.002932 1 4 2 1 0.2208 H 1.080024 1 119.999179 1 -0.025623 1 6 5 4 0.2413 H 1.080011 1 120.005335 1 179.974377 1 7 6 5 0.2284 H 1.080022 1 119.995297 1 179.974377 1 8 7 6 0.1816 H 1.080011 1 120.004584 1 179.974377 1 16 9 8 0.1775 H 1.090021 1 109.468615 1 54.999900 1 17 2 1 0.1907 H 1.090015 1 109.469927 1 174.996271 1 17 2 1 0.1378 H 1.090038 1 117.495753 1 -145.023243 1 22 18 17 0.0609 H 1.090042 1 117.500769 1 -0.025623 1 22 18 17 0.1581 H 1.089956 1 117.500953 1 -0.025623 1 23 18 17 0.1470 H 1.090064 1 117.498273 1 145.027263 1 23 18 17 0.0506 0 0.000000 0 0.000000 0 0.000000 0 0 0 0