Wall clock time and date at job start Wed Jan 15 2020 09:09:40 CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010106950.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 11 H 14 N O 2 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 332.420127 kcal Electronic energy + Delta-G solvation = -25406.367954 eV Core-core repulsion = 20558.894129 eV Total energy + Delta-G solvation = -4847.473826 eV Dipole moment from CM2 point charges = 19.67069 debye No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.104 amu Computer time = 22.00 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 -0.07 2.47 8.39 127.69 1.07 3.54 16 2 N -0.36 14.27 0.47 -927.06 -0.44 13.83 16 3 H 0.44 -20.36 8.31 -89.70 -0.75 -21.11 16 4 C 0.04 -0.91 3.93 86.30 0.34 -0.57 16 5 C -0.19 0.99 5.56 29.85 0.17 1.16 16 6 C 0.46 11.28 8.05 71.24 0.57 11.85 16 7 O -0.73 -22.62 16.88 19.04 0.32 -22.30 16 8 O -0.76 -30.07 18.00 19.03 0.34 -29.73 16 9 C 0.04 -1.92 4.81 85.55 0.41 -1.51 16 10 C -0.07 2.60 4.72 -19.87 -0.09 2.51 16 11 C -0.04 1.80 9.70 22.27 0.22 2.02 16 12 C -0.04 1.29 10.05 22.27 0.22 1.51 16 13 C -0.10 2.39 8.62 22.27 0.19 2.59 16 14 C 0.31 -5.20 4.82 22.27 0.11 -5.09 16 15 F -0.22 -4.02 16.66 44.97 0.75 -3.27 16 16 F -0.16 -1.11 15.31 44.97 0.69 -0.42 16 17 F -0.16 -0.42 15.31 44.97 0.69 0.27 16 18 F -0.16 -0.89 15.32 44.97 0.69 -0.20 16 19 F -0.16 -0.79 15.31 44.97 0.69 -0.10 16 20 C -0.10 2.77 6.41 22.27 0.14 2.92 16 21 H 0.13 -4.71 5.94 -2.39 -0.01 -4.72 16 22 H 0.12 -3.80 6.28 -2.38 -0.01 -3.82 16 23 H 0.13 -4.43 8.08 -2.39 -0.02 -4.45 16 24 H 0.15 -3.48 7.98 -2.39 -0.02 -3.50 16 25 H 0.12 -2.49 8.05 -2.39 -0.02 -2.51 16 26 H 0.10 -0.85 6.40 -2.39 -0.02 -0.87 16 27 H 0.11 -1.18 8.14 -2.39 -0.02 -1.20 16 28 H 0.16 -6.91 8.03 -2.39 -0.02 -6.93 16 29 H 0.20 -9.80 7.97 -2.39 -0.02 -9.82 16 30 H 0.23 -11.58 8.06 -2.91 -0.02 -11.60 16 31 H 0.22 -8.70 8.06 -2.92 -0.02 -8.72 16 32 H 0.17 -3.37 7.40 -2.91 -0.02 -3.39 16 33 H 0.19 -5.18 7.30 -2.91 -0.02 -5.20 16 Total: 0.00 -114.92 294.33 6.08 -108.84 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 441.260 kcal (2) G-P(sol) polarization free energy of solvation -114.924 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 326.337 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.083 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -108.840 kcal (6) G-S(sol) free energy of system = (1) + (5) 332.420 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010106950.mol2 34 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0707 N 1.469057 1 0.000000 0 0.000000 0 1 0 0 -0.3639 H 1.008969 1 109.472243 1 0.000000 0 2 1 0 0.4428 C 1.469018 1 109.469002 1 -120.002229 1 2 1 3 0.0396 C 1.529932 1 109.474146 1 65.001349 1 4 2 1 -0.1909 C 1.506988 1 109.472037 1 179.974377 1 5 4 2 0.4586 O 1.219249 1 120.002031 1 -0.025623 1 6 5 4 -0.7307 O 1.219267 1 120.001513 1 180.025623 1 6 5 4 -0.7565 C 1.468989 1 109.469055 1 119.996213 1 2 1 3 0.0444 C 1.506923 1 109.472566 1 -64.999606 1 9 2 1 -0.0671 C 1.382151 1 120.002020 1 -89.725102 1 10 9 2 -0.0434 C 1.382567 1 120.004468 1 179.974377 1 11 10 9 -0.0369 C 1.382177 1 119.995185 1 -0.025623 1 12 11 10 -0.1036 C 1.382526 1 120.001853 1 -0.026742 1 13 12 11 0.3136 Xx 1.810053 1 119.997308 1 179.974377 1 14 13 12 F 7.257890 1 52.127567 1 91.229917 1 2 1 3 -0.2155 F 1.609989 1 90.002412 1 -44.996190 1 15 14 13 -0.1648 F 1.609989 1 89.997588 1 135.003810 1 15 14 13 -0.1575 F 1.609986 1 89.999775 1 45.004297 1 15 14 13 -0.1589 F 1.610040 1 89.999199 1 -134.998511 1 15 14 13 -0.1642 C 1.382097 1 120.003193 1 -0.180334 1 14 13 12 -0.1011 H 1.089918 1 109.474586 1 -59.998621 1 1 2 3 0.1271 H 1.090045 1 109.470400 1 60.002887 1 1 2 3 0.1214 H 1.090003 1 109.470330 1 180.025623 1 1 2 3 0.1281 H 1.090005 1 109.467195 1 -174.999229 1 4 2 1 0.1457 H 1.090018 1 109.471129 1 -55.002932 1 4 2 1 0.1248 H 1.090005 1 109.471300 1 -60.003091 1 5 4 2 0.1012 H 1.090018 1 109.473299 1 59.997048 1 5 4 2 0.1109 H 1.090021 1 109.468615 1 54.999900 1 9 2 1 0.1594 H 1.090015 1 109.469927 1 174.996271 1 9 2 1 0.1985 H 1.080001 1 119.996578 1 -0.025623 1 11 10 9 0.2299 H 1.079883 1 120.002649 1 179.974377 1 12 11 10 0.2178 H 1.079995 1 120.000005 1 179.974377 1 13 12 11 0.1724 H 1.079995 1 120.005622 1 179.974377 1 21 14 13 0.1894 0 0.000000 0 0.000000 0 0.000000 0 0 0 0