Wall clock time and date at job start Mon Jan 13 2020 19:06:00 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005947755.mol2 35 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 10 N 2 O 4 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 281.994917 kcal Electronic energy + Delta-G solvation = -33567.021296 eV Core-core repulsion = 27670.859370 eV Total energy + Delta-G solvation = -5896.161925 eV Dipole moment from CM2 point charges = 36.31915 debye Charge on system = -1 No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 353.074 amu Computer time = 22.44 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 0.65 9.33 127.77 1.19 1.84 16 2 N -0.59 -8.99 2.86 -854.01 -2.44 -11.43 16 3 C 0.15 0.91 5.47 85.63 0.47 1.38 16 4 C -0.06 -0.35 5.46 -19.87 -0.11 -0.46 16 5 C -0.06 0.25 9.70 22.27 0.22 0.47 16 6 C -0.03 0.13 10.05 22.27 0.22 0.35 16 7 C -0.11 -0.93 8.62 22.27 0.19 -0.74 16 8 C 0.34 6.76 4.82 22.27 0.11 6.86 16 9 F -0.08 -3.41 16.66 44.97 0.75 -2.66 16 10 F -0.19 -6.04 15.31 44.97 0.69 -5.35 16 11 F -0.27 -11.53 15.31 44.97 0.69 -10.84 16 12 F -0.22 -7.91 15.32 44.97 0.69 -7.22 16 13 F -0.12 -4.16 15.31 44.97 0.69 -3.48 16 14 C -0.12 -2.08 8.13 22.27 0.18 -1.90 16 15 C 0.60 17.59 7.68 86.93 0.67 18.26 16 16 O -0.54 -19.22 15.77 -3.72 -0.06 -19.28 16 17 C -0.03 -1.08 6.79 42.93 0.29 -0.79 16 18 N -0.31 -10.95 8.93 -48.95 -0.44 -11.39 16 19 O 0.12 5.18 11.21 68.42 0.77 5.94 16 20 C -0.07 -3.83 7.32 24.29 0.18 -3.65 16 21 C 0.55 35.90 8.05 70.17 0.56 36.47 16 22 O -0.68 -47.63 17.81 17.63 0.31 -47.32 16 23 O -0.69 -47.91 18.01 20.04 0.36 -47.55 16 24 C -0.16 -7.51 10.78 22.91 0.25 -7.26 16 25 H 0.07 0.73 8.14 -2.39 -0.02 0.71 16 26 H 0.06 0.99 5.97 -2.39 -0.01 0.98 16 27 H 0.14 -0.40 8.03 -2.39 -0.02 -0.42 16 28 H 0.09 0.98 7.44 -2.39 -0.02 0.96 16 29 H 0.18 -1.11 8.02 -2.38 -0.02 -1.13 16 30 H 0.23 -3.57 8.06 -2.91 -0.02 -3.59 16 31 H 0.23 -3.26 8.06 -2.91 -0.02 -3.29 16 32 H 0.18 1.43 7.40 -2.91 -0.02 1.41 16 33 H 0.15 3.88 6.72 -2.91 -0.02 3.86 16 34 H 0.17 8.04 8.06 -2.91 -0.02 8.02 16 Total: -1.00 -108.45 330.58 6.23 -102.22 The number of atoms in the molecule is 34 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 384.215 kcal (2) G-P(sol) polarization free energy of solvation -108.450 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 275.765 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.229 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -102.221 kcal (6) G-S(sol) free energy of system = (1) + (5) 281.995 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005947755.mol2 35 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 0.0671 N 1.465046 1 0.000000 0 0.000000 0 1 0 0 -0.5882 C 1.465057 1 119.997392 1 0.000000 0 2 1 0 0.1511 C 1.506984 1 109.472149 1 90.000270 1 3 2 1 -0.0564 C 1.382104 1 119.999620 1 -89.728395 1 4 3 2 -0.0558 C 1.382535 1 120.001963 1 179.974377 1 5 4 3 -0.0345 C 1.382224 1 119.997271 1 -0.025623 1 6 5 4 -0.1114 C 1.382443 1 119.999625 1 -0.025623 1 7 6 5 0.3374 Xx 1.810030 1 120.001270 1 179.974377 1 8 7 6 F 7.256101 1 136.059260 1 81.645376 1 2 1 3 -0.0818 F 1.609990 1 90.000025 1 -44.998588 1 9 8 7 -0.1934 F 1.610061 1 90.002510 1 134.997864 1 9 8 7 -0.2688 F 1.610046 1 89.996661 1 45.000421 1 9 8 7 -0.2193 F 1.609981 1 90.001193 1 -135.003486 1 9 8 7 -0.1194 C 1.382172 1 120.000872 1 -0.186624 1 8 7 6 -0.1174 C 1.347700 1 119.999507 1 179.974377 1 2 1 3 0.6012 O 1.215015 1 119.998110 1 -174.696591 1 16 2 1 -0.5436 C 1.483211 1 120.001719 1 5.302729 1 16 2 1 -0.0294 N 1.309469 1 126.832482 1 6.326933 1 18 16 2 -0.3085 O 1.208634 1 111.856323 1 180.025623 1 19 18 16 0.1168 C 1.346823 1 111.739241 1 -0.025623 1 20 19 18 -0.0738 C 1.471719 1 126.850962 1 179.974377 1 21 20 19 0.5543 O 1.223444 1 119.998038 1 179.974377 1 22 21 20 -0.6824 O 1.223425 1 119.999178 1 -0.025623 1 22 21 20 -0.6895 C 1.368493 1 106.297832 1 -0.265252 1 21 20 19 -0.1644 H 1.089972 1 109.474945 1 95.301435 1 1 2 3 0.0714 H 1.090022 1 109.470936 1 -144.694581 1 1 2 3 0.0579 H 1.090012 1 109.469597 1 -24.699627 1 1 2 3 0.1359 H 1.089941 1 109.464579 1 -149.998785 1 3 2 1 0.0931 H 1.090046 1 109.467149 1 -30.000549 1 3 2 1 0.1789 H 1.079981 1 119.999023 1 -0.025623 1 5 4 3 0.2278 H 1.080009 1 120.004705 1 179.974377 1 6 5 4 0.2346 H 1.079969 1 119.997958 1 179.974377 1 7 6 5 0.1849 H 1.080074 1 119.999270 1 180.025623 1 15 8 7 0.1515 H 1.079918 1 128.114287 1 180.025623 1 25 21 20 0.1744 0 0.000000 0 0.000000 0 0.000000 0 0 0 0