Wall clock time and date at job start Wed Jan 15 2020 10:29:32 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010613809.mol2 36 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 12 N 2 O 2 F 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 285.659820 kcal Electronic energy + Delta-G solvation = -30848.036974 eV Core-core repulsion = 25367.475363 eV Total energy + Delta-G solvation = -5480.561611 eV Dipole moment from CM2 point charges = 29.44432 debye Charge on system = -1 No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 355.063 amu Computer time = 28.27 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 0.02 0.34 9.00 127.69 1.15 1.49 16 2 N -0.55 -7.70 4.74 -931.63 -4.42 -12.12 16 3 C 0.14 2.47 5.53 85.56 0.47 2.95 16 4 C 0.01 0.27 5.98 88.59 0.53 0.80 16 5 N -0.45 -20.77 9.77 -180.36 -1.76 -22.53 16 6 C -0.03 -1.81 6.74 40.69 0.27 -1.53 16 7 C 0.53 37.37 8.03 70.07 0.56 37.93 16 8 O -0.71 -53.91 17.92 17.45 0.31 -53.60 16 9 O -0.72 -53.60 17.63 17.44 0.31 -53.29 16 10 C -0.27 -11.63 10.69 67.41 0.72 -10.91 16 11 S 0.27 7.89 22.91 -56.49 -1.29 6.59 16 12 C 0.09 0.33 5.12 85.55 0.44 0.76 16 13 C -0.01 -0.06 4.90 -19.87 -0.10 -0.15 16 14 C -0.08 0.15 7.89 22.27 0.18 0.32 16 15 C -0.03 0.09 10.05 22.27 0.22 0.31 16 16 C -0.11 -0.70 8.62 22.27 0.19 -0.51 16 17 C 0.32 4.65 4.82 22.27 0.11 4.75 16 18 F -0.22 -8.91 16.66 44.97 0.75 -8.16 16 19 F -0.16 -4.45 15.32 44.97 0.69 -3.76 16 20 F -0.16 -5.15 15.30 44.97 0.69 -4.46 16 21 F -0.17 -5.06 15.31 44.97 0.69 -4.37 16 22 F -0.16 -4.61 15.32 44.97 0.69 -3.92 16 23 C -0.10 -1.01 8.28 22.27 0.18 -0.83 16 24 H 0.03 0.89 6.70 -2.39 -0.02 0.88 16 25 H 0.09 1.06 5.87 -2.38 -0.01 1.05 16 26 H 0.05 0.74 8.14 -2.39 -0.02 0.72 16 27 H 0.08 1.31 8.12 -2.38 -0.02 1.29 16 28 H 0.14 1.32 7.93 -2.39 -0.02 1.30 16 29 H 0.17 7.50 8.05 -2.91 -0.02 7.48 16 30 H 0.12 0.05 7.88 -2.39 -0.02 0.03 16 31 H 0.10 -0.12 8.07 -2.38 -0.02 -0.14 16 32 H 0.20 -1.49 7.96 -2.91 -0.02 -1.52 16 33 H 0.22 -2.40 8.06 -2.91 -0.02 -2.42 16 34 H 0.18 1.01 7.40 -2.91 -0.02 0.99 16 35 H 0.17 1.96 7.40 -2.91 -0.02 1.94 16 Total: -1.00 -113.97 338.08 1.34 -112.63 The number of atoms in the molecule is 35 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 398.287 kcal (2) G-P(sol) polarization free energy of solvation -113.968 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 284.319 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.341 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.627 kcal (6) G-S(sol) free energy of system = (1) + (5) 285.660 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010613809.mol2 36 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 0.0191 N 1.469057 1 0.000000 0 0.000000 0 1 0 0 -0.5457 C 1.468965 1 110.998136 1 0.000000 0 2 1 0 0.1398 C 1.506937 1 109.473301 1 -66.045607 1 3 2 1 0.0085 N 1.285106 1 124.590272 1 90.275633 1 4 3 2 -0.4530 C 1.337041 1 115.864754 1 179.974377 1 5 4 3 -0.0331 C 1.468220 1 123.298210 1 180.025623 1 6 5 4 0.5329 O 1.223966 1 120.002885 1 0.025623 1 7 6 5 -0.7109 O 1.223975 1 119.999721 1 180.025623 1 7 6 5 -0.7207 C 1.364658 1 113.395849 1 0.025623 1 6 5 4 -0.2656 S 1.707273 1 124.591600 1 -90.023418 1 4 3 2 0.2726 C 1.469054 1 110.999946 1 123.954557 1 2 1 3 0.0882 C 1.506951 1 109.469440 1 66.044574 1 12 2 1 -0.0148 C 1.382107 1 120.004632 1 -89.727175 1 13 12 2 -0.0821 C 1.382531 1 120.004795 1 180.025623 1 14 13 12 -0.0337 C 1.382219 1 119.995204 1 -0.027050 1 15 14 13 -0.1139 C 1.382501 1 120.004141 1 -0.025623 1 16 15 14 0.3207 Xx 1.809967 1 120.002053 1 179.974377 1 17 16 15 F 7.257833 1 112.905669 1 -167.052515 1 2 1 3 -0.2239 F 1.610006 1 89.998599 1 -45.000490 1 18 17 16 -0.1577 F 1.610017 1 90.003593 1 135.002286 1 18 17 16 -0.1605 F 1.609942 1 90.001948 1 44.999785 1 18 17 16 -0.1664 F 1.610042 1 89.999850 1 -134.997162 1 18 17 16 -0.1578 C 1.382135 1 119.996381 1 -0.184899 1 17 16 15 -0.1012 H 1.089918 1 109.474586 1 59.997436 1 1 2 3 0.0288 H 1.090045 1 109.470400 1 179.974377 1 1 2 3 0.0935 H 1.090003 1 109.470330 1 -60.001533 1 1 2 3 0.0468 H 1.090091 1 109.472958 1 53.953653 1 3 2 1 0.0760 H 1.090021 1 109.470547 1 173.950639 1 3 2 1 0.1368 H 1.080066 1 125.645265 1 179.974377 1 10 6 5 0.1736 H 1.090018 1 109.467834 1 -173.953137 1 12 2 1 0.1212 H 1.090054 1 109.466762 1 -53.952724 1 12 2 1 0.1027 H 1.080049 1 119.994397 1 -0.025623 1 14 13 12 0.2000 H 1.079965 1 120.004441 1 179.974377 1 15 14 13 0.2228 H 1.080011 1 119.995521 1 179.974377 1 16 15 14 0.1827 H 1.080101 1 119.999889 1 179.974377 1 24 17 16 0.1744 0 0.000000 0 0.000000 0 0.000000 0 0 0 0