Wall clock time and date at job start Mon Jan 13 2020 21:17:22 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009700697.mol2 43 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 16 H 17 N O 3 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 229.023532 kcal Electronic energy + Delta-G solvation = -38564.036189 eV Core-core repulsion = 32711.298638 eV Total energy + Delta-G solvation = -5852.737551 eV Dipole moment from CM2 point charges = 20.45095 debye Charge on system = -1 No. of doubly occupied orbitals = 70 Molecular weight (most abundant/longest-lived isotopes) = 366.127 amu Computer time = 43.23 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 1.99 8.76 127.77 1.12 3.11 16 2 N -0.61 -19.41 2.84 -851.13 -2.42 -21.83 16 3 C 0.15 3.11 5.50 85.64 0.47 3.58 16 4 C -0.05 -0.72 5.46 -19.86 -0.11 -0.83 16 5 C -0.06 -0.21 9.70 22.27 0.22 0.01 16 6 C -0.02 -0.01 10.05 22.27 0.22 0.22 16 7 C -0.11 -1.11 8.62 22.27 0.19 -0.91 16 8 C 0.32 7.33 4.82 22.27 0.11 7.44 16 9 F -0.22 -10.34 16.66 44.97 0.75 -9.59 16 10 F -0.16 -5.25 15.31 44.97 0.69 -4.57 16 11 F -0.15 -6.46 15.31 44.97 0.69 -5.77 16 12 F -0.16 -5.47 15.32 44.97 0.69 -4.78 16 13 F -0.17 -6.92 15.31 44.97 0.69 -6.23 16 14 C -0.11 -2.63 8.13 22.27 0.18 -2.45 16 15 C 0.55 23.10 4.72 87.66 0.41 23.51 16 16 O -0.56 -25.23 13.56 -3.04 -0.04 -25.27 16 17 C -0.15 -6.93 0.44 -53.53 -0.02 -6.96 16 18 C 0.51 29.23 3.81 71.24 0.27 29.51 16 19 O -0.73 -47.32 17.48 19.05 0.33 -46.99 16 20 O -0.71 -43.25 16.00 19.05 0.30 -42.94 16 21 C -0.05 -2.40 4.56 29.66 0.14 -2.27 16 22 C -0.14 -5.59 8.72 27.03 0.24 -5.35 16 23 C -0.16 -5.72 9.26 27.04 0.25 -5.47 16 24 C -0.08 -2.78 5.59 29.66 0.17 -2.62 16 25 C -0.08 -3.11 4.11 30.73 0.13 -2.98 16 26 H 0.03 1.22 7.30 -2.38 -0.02 1.20 16 27 H 0.07 2.68 3.15 -2.39 -0.01 2.67 16 28 H 0.13 1.91 8.08 -2.39 -0.02 1.90 16 29 H 0.08 2.06 7.44 -2.39 -0.02 2.05 16 30 H 0.15 1.77 8.02 -2.39 -0.02 1.75 16 31 H 0.22 -1.19 8.05 -2.91 -0.02 -1.21 16 32 H 0.24 -2.58 8.06 -2.91 -0.02 -2.60 16 33 H 0.19 1.52 7.40 -2.91 -0.02 1.50 16 34 H 0.15 4.70 6.72 -2.91 -0.02 4.68 16 35 H 0.06 2.93 8.10 -2.39 -0.02 2.91 16 36 H 0.05 2.44 8.02 -2.39 -0.02 2.43 16 37 H 0.11 3.93 8.06 -2.91 -0.02 3.91 16 38 H 0.11 3.65 8.06 -2.91 -0.02 3.63 16 39 H 0.10 2.67 8.14 -2.39 -0.02 2.65 16 40 H 0.06 2.04 7.41 -2.39 -0.02 2.02 16 41 H 0.08 3.01 5.48 -2.39 -0.01 3.00 16 42 H 0.06 2.56 8.12 -2.39 -0.02 2.54 16 Total: -1.00 -100.75 355.67 5.33 -95.41 The number of atoms in the molecule is 42 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 324.436 kcal (2) G-P(sol) polarization free energy of solvation -100.746 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 223.690 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.334 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.412 kcal (6) G-S(sol) free energy of system = (1) + (5) 229.024 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009700697.mol2 43 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 0.0661 N 1.464981 1 0.000000 0 0.000000 0 1 0 0 -0.6064 C 1.464969 1 119.998395 1 0.000000 0 2 1 0 0.1475 C 1.507061 1 109.469204 1 90.000668 1 3 2 1 -0.0470 C 1.382044 1 120.000481 1 -89.725075 1 4 3 2 -0.0640 C 1.382623 1 119.999255 1 179.974377 1 5 4 3 -0.0248 C 1.382149 1 119.999090 1 -0.025623 1 6 5 4 -0.1058 C 1.382616 1 120.000529 1 -0.025623 1 7 6 5 0.3222 Xx 1.809985 1 119.997539 1 179.974377 1 8 7 6 F 7.256130 1 136.059257 1 81.651016 1 2 1 3 -0.2249 F 1.609970 1 90.001178 1 -45.002776 1 9 8 7 -0.1567 F 1.609997 1 89.997565 1 135.000419 1 9 8 7 -0.1540 F 1.609970 1 90.003508 1 45.000153 1 9 8 7 -0.1579 F 1.610100 1 89.998404 1 -135.000075 1 9 8 7 -0.1734 C 1.382103 1 119.999836 1 -0.183317 1 8 7 6 -0.1118 C 1.347709 1 120.000041 1 180.025623 1 2 1 3 0.5505 O 1.212841 1 120.000908 1 -174.674237 1 16 2 1 -0.5621 C 1.507016 1 120.002175 1 5.318868 1 16 2 1 -0.1495 C 1.507032 1 109.635481 1 44.158761 1 18 16 2 0.5096 O 1.219216 1 119.998493 1 52.501831 1 19 18 16 -0.7267 O 1.219226 1 119.998354 1 -127.506919 1 19 18 16 -0.7087 C 1.530228 1 109.644310 1 164.793694 1 18 16 2 -0.0522 C 1.500632 1 110.148278 1 70.249726 1 22 18 16 -0.1421 C 1.294450 1 124.071726 1 17.106898 1 23 22 18 -0.1584 C 1.500667 1 124.079397 1 -0.418932 1 24 23 22 -0.0834 C 1.530218 1 110.152112 1 17.086371 1 25 24 23 -0.0798 H 1.090045 1 109.474715 1 88.579250 1 1 2 3 0.0312 H 1.090037 1 109.469851 1 -151.420291 1 1 2 3 0.0742 H 1.090007 1 109.472993 1 -31.418016 1 1 2 3 0.1275 H 1.089971 1 109.476629 1 -150.003282 1 3 2 1 0.0779 H 1.089953 1 109.478556 1 -29.993825 1 3 2 1 0.1521 H 1.079987 1 120.004878 1 -0.025623 1 5 4 3 0.2158 H 1.079986 1 120.002978 1 179.974377 1 6 5 4 0.2399 H 1.079977 1 120.002188 1 179.974377 1 7 6 5 0.1929 H 1.079924 1 120.002299 1 180.025623 1 15 8 7 0.1463 H 1.089985 1 109.357904 1 -169.536406 1 22 18 16 0.0632 H 1.090031 1 109.355548 1 -49.953625 1 22 18 16 0.0487 H 1.079995 1 117.967582 1 -162.864752 1 23 22 18 0.1103 H 1.080069 1 117.960354 1 179.548817 1 24 23 22 0.1119 H 1.089995 1 109.358046 1 137.311052 1 25 24 23 0.0973 H 1.089962 1 109.359012 1 -103.103229 1 25 24 23 0.0603 H 1.089948 1 109.643535 1 -169.118313 1 26 25 24 0.0821 H 1.090032 1 109.642299 1 70.248685 1 26 25 24 0.0622 0 0.000000 0 0.000000 0 0.000000 0 0 0 0