Wall clock time and date at job start Tue Jan 14 2020 13:55:55 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013493725.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 3 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 317.312495 kcal Electronic energy + Delta-G solvation = -31027.913439 eV Core-core repulsion = 25424.653712 eV Total energy + Delta-G solvation = -5603.259727 eV Dipole moment from CM2 point charges = 26.36618 debye Charge on system = -1 No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 339.091 amu Computer time = 26.08 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 O -0.73 -51.54 18.00 19.06 0.34 -51.20 16 2 C 0.53 34.51 8.17 71.24 0.58 35.09 16 3 O -0.73 -53.13 18.00 19.05 0.34 -52.78 16 4 C -0.21 -9.92 3.44 -63.68 -0.22 -10.14 16 5 C -0.07 -2.47 7.84 31.08 0.24 -2.22 16 6 C 0.15 4.13 3.92 -6.34 -0.02 4.10 16 7 N -0.66 -10.56 5.72 -486.17 -2.78 -13.34 16 8 C 0.71 11.51 8.41 179.05 1.51 13.01 16 9 O -0.59 -14.22 13.71 -3.97 -0.05 -14.28 16 10 N -0.66 -4.58 5.34 -317.18 -1.69 -6.27 16 11 C 0.23 1.77 6.30 38.15 0.24 2.01 16 12 C -0.10 -0.68 8.70 22.39 0.19 -0.49 16 13 C -0.01 -0.02 10.04 22.25 0.22 0.21 16 14 C -0.12 -0.75 8.62 22.29 0.19 -0.56 16 15 C 0.35 4.75 4.82 22.25 0.11 4.86 16 16 F -0.22 -8.03 16.67 44.97 0.75 -7.28 16 17 F -0.15 -4.23 15.31 44.97 0.69 -3.54 16 18 F -0.17 -4.59 15.30 44.97 0.69 -3.90 16 19 F -0.16 -4.09 15.31 44.97 0.69 -3.40 16 20 F -0.17 -4.80 15.31 44.97 0.69 -4.12 16 21 C -0.15 -1.38 8.54 22.39 0.19 -1.19 16 22 C -0.10 -3.90 7.87 31.40 0.25 -3.66 16 23 C -0.10 -3.48 7.76 31.09 0.24 -3.24 16 24 H 0.09 2.73 7.94 -2.39 -0.02 2.71 16 25 H 0.09 2.65 7.93 -2.38 -0.02 2.63 16 26 H 0.43 3.02 8.85 -92.71 -0.82 2.20 16 27 H 0.44 -0.25 8.84 -92.71 -0.82 -1.07 16 28 H 0.18 1.65 6.24 -2.91 -0.02 1.63 16 29 H 0.23 -1.46 8.06 -2.91 -0.02 -1.48 16 30 H 0.20 0.82 7.39 -2.91 -0.02 0.80 16 31 H 0.19 1.49 7.39 -2.91 -0.02 1.47 16 32 H 0.08 2.70 7.95 -2.39 -0.02 2.68 16 33 H 0.06 2.46 7.93 -2.39 -0.02 2.44 16 34 H 0.07 2.61 7.95 -2.39 -0.02 2.59 16 35 H 0.08 2.70 7.93 -2.39 -0.02 2.68 16 Total: -1.00 -104.58 327.46 1.55 -103.03 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 420.342 kcal (2) G-P(sol) polarization free energy of solvation -104.576 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 315.766 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.547 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -103.030 kcal (6) G-S(sol) free energy of system = (1) + (5) 317.312 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013493725.mol2 36 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.7255 C 1.219196 1 0.000000 0 0.000000 0 1 0 0 0.5263 O 1.219223 1 120.000759 1 0.000000 0 2 1 0 -0.7304 C 1.506982 1 120.001858 1 179.722183 1 2 1 3 -0.2112 C 1.548957 1 129.088319 1 30.059938 1 4 2 1 -0.0749 C 1.548878 1 78.603024 1 -179.542020 1 5 4 2 0.1478 N 1.464997 1 129.091107 1 179.551425 1 6 5 4 -0.6599 C 1.347786 1 120.000037 1 180.025623 1 7 6 5 0.7107 O 1.215797 1 120.000242 1 -0.025623 1 8 7 6 -0.5850 N 1.347758 1 119.996533 1 179.974377 1 8 7 6 -0.6591 C 1.399489 1 119.999214 1 175.364963 1 10 8 7 0.2305 C 1.388467 1 120.067724 1 35.341228 1 11 10 8 -0.1044 C 1.381362 1 119.928920 1 179.974377 1 12 11 10 -0.0114 C 1.382589 1 120.068537 1 0.025623 1 13 12 11 -0.1202 C 1.383049 1 120.141354 1 0.025623 1 14 13 12 0.3544 Xx 1.809981 1 119.963994 1 179.974377 1 15 14 13 F 8.838356 1 159.885905 1 -6.609746 1 7 1 2 -0.2160 F 1.610008 1 89.998554 1 -45.006435 1 16 15 14 -0.1538 F 1.610008 1 90.001446 1 134.993565 1 16 15 14 -0.1696 F 1.609946 1 90.002730 1 44.995858 1 16 15 14 -0.1556 F 1.610037 1 89.998761 1 -135.004259 1 16 15 14 -0.1671 C 1.380906 1 120.068205 1 -0.312535 1 15 14 13 -0.1503 C 1.544078 1 129.015085 1 150.001512 1 4 2 1 -0.1021 C 1.548908 1 129.088589 1 -90.054986 1 4 2 1 -0.0951 H 1.089871 1 114.978841 1 -67.125381 1 5 4 2 0.0902 H 1.090066 1 114.970987 1 68.044422 1 5 4 2 0.0881 H 0.969968 1 119.995835 1 -0.025623 1 7 6 5 0.4288 H 0.970002 1 120.001986 1 -4.636832 1 10 8 7 0.4369 H 1.080016 1 120.036516 1 -0.044362 1 12 11 10 0.1786 H 1.079992 1 119.966231 1 180.025623 1 13 12 11 0.2274 H 1.080028 1 119.927458 1 179.974377 1 14 13 12 0.1964 H 1.079959 1 120.036401 1 180.025623 1 22 15 14 0.1928 H 1.090006 1 115.831328 1 -67.814294 1 23 4 2 0.0756 H 1.089961 1 114.554975 1 67.795408 1 23 4 2 0.0591 H 1.089986 1 116.234504 1 -68.091920 1 24 4 2 0.0678 H 1.089966 1 113.730277 1 67.083125 1 24 4 2 0.0802 0 0.000000 0 0.000000 0 0.000000 0 0 0 0