Wall clock time and date at job start Tue Jan 14 2020 13:17:06 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013493696.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 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 = 199.132113 kcal Electronic energy + Delta-G solvation = -27537.926585 eV Core-core repulsion = 22185.994454 eV Total energy + Delta-G solvation = -5351.932132 eV Dipole moment from CM2 point charges = 29.82062 debye Charge on system = -1 No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 315.091 amu Computer time = 24.05 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 -49.78 16.88 19.06 0.32 -49.46 16 2 C 0.46 29.17 8.05 71.24 0.57 29.74 16 3 O -0.75 -54.28 18.00 19.04 0.34 -53.94 16 4 C -0.16 -7.15 5.78 29.85 0.17 -6.98 16 5 C -0.09 -3.10 4.62 30.59 0.14 -2.96 16 6 C 0.15 3.49 5.67 86.38 0.49 3.98 16 7 N -0.72 -11.82 5.56 -478.53 -2.66 -14.48 16 8 C 0.71 10.85 8.41 179.05 1.51 12.35 16 9 O -0.59 -12.35 13.79 -3.99 -0.05 -12.41 16 10 N -0.67 -5.28 5.34 -317.17 -1.69 -6.98 16 11 C 0.23 1.78 6.29 38.15 0.24 2.02 16 12 C -0.10 -0.50 8.70 22.39 0.19 -0.30 16 13 C -0.01 0.00 10.04 22.25 0.22 0.23 16 14 C -0.12 -0.64 8.62 22.29 0.19 -0.45 16 15 C 0.35 4.70 4.82 22.25 0.11 4.81 16 16 F -0.22 -8.37 16.67 44.97 0.75 -7.62 16 17 F -0.15 -4.17 15.30 44.97 0.69 -3.48 16 18 F -0.17 -4.69 15.30 44.97 0.69 -4.00 16 19 F -0.15 -4.01 15.31 44.97 0.69 -3.33 16 20 F -0.17 -4.95 15.31 44.97 0.69 -4.26 16 21 C -0.15 -1.51 8.54 22.39 0.19 -1.32 16 22 H 0.08 3.21 8.14 -2.38 -0.02 3.19 16 23 H 0.08 3.28 8.14 -2.39 -0.02 3.26 16 24 H 0.06 2.17 8.10 -2.38 -0.02 2.15 16 25 H 0.06 2.09 8.10 -2.39 -0.02 2.07 16 26 H 0.07 1.66 8.14 -2.39 -0.02 1.65 16 27 H 0.08 1.72 8.14 -2.38 -0.02 1.70 16 28 H 0.41 4.98 8.49 -92.71 -0.79 4.19 16 29 H 0.43 0.97 8.84 -92.71 -0.82 0.15 16 30 H 0.18 1.17 6.24 -2.91 -0.02 1.16 16 31 H 0.23 -2.08 8.06 -2.91 -0.02 -2.10 16 32 H 0.19 0.63 7.39 -2.91 -0.02 0.61 16 33 H 0.18 1.75 7.39 -2.92 -0.02 1.73 16 Total: -1.00 -101.08 312.19 1.98 -99.10 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 298.234 kcal (2) G-P(sol) polarization free energy of solvation -101.083 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 197.151 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.981 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.102 kcal (6) G-S(sol) free energy of system = (1) + (5) 199.132 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013493696.mol2 34 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.7308 C 1.219190 1 0.000000 0 0.000000 0 1 0 0 0.4605 O 1.219244 1 120.000574 1 0.000000 0 2 1 0 -0.7538 C 1.507026 1 119.999400 1 179.726288 1 2 1 3 -0.1637 C 1.529973 1 109.472984 1 0.025623 1 4 2 1 -0.0934 C 1.529950 1 109.472608 1 179.974377 1 5 4 2 0.1503 N 1.464998 1 109.473365 1 179.974377 1 6 5 4 -0.7215 C 1.347806 1 120.001175 1 180.025623 1 7 6 5 0.7085 O 1.215863 1 119.999559 1 -0.025623 1 8 7 6 -0.5942 N 1.347793 1 119.998044 1 179.974377 1 8 7 6 -0.6671 C 1.399411 1 119.995765 1 175.359148 1 10 8 7 0.2324 C 1.388492 1 120.069437 1 35.350970 1 11 10 8 -0.1024 C 1.381308 1 119.927413 1 179.974377 1 12 11 10 -0.0066 C 1.382574 1 120.074229 1 0.025623 1 13 12 11 -0.1195 C 1.383002 1 120.139882 1 0.025623 1 14 13 12 0.3501 Xx 1.809980 1 119.966984 1 179.974377 1 15 14 13 F 8.838398 1 151.363644 1 -141.720617 1 7 1 2 -0.2216 F 1.609957 1 89.999189 1 -45.003378 1 16 15 14 -0.1527 F 1.610073 1 90.000361 1 134.999476 1 16 15 14 -0.1671 F 1.609981 1 89.998836 1 44.998618 1 16 15 14 -0.1523 F 1.609981 1 90.001164 1 -135.001382 1 16 15 14 -0.1681 C 1.381025 1 120.069810 1 -0.303648 1 15 14 13 -0.1538 H 1.090043 1 109.468347 1 119.997101 1 4 2 1 0.0795 H 1.089996 1 109.472849 1 -120.005288 1 4 2 1 0.0823 H 1.090043 1 109.468594 1 -60.004048 1 5 4 2 0.0626 H 1.089996 1 109.474657 1 59.994821 1 5 4 2 0.0589 H 1.089966 1 109.474817 1 -60.003550 1 6 5 4 0.0695 H 1.090077 1 109.471402 1 59.996679 1 6 5 4 0.0757 H 0.969972 1 120.000935 1 -0.025623 1 7 6 5 0.4149 H 0.970019 1 119.999061 1 -4.633823 1 10 8 7 0.4331 H 1.079979 1 120.037026 1 -0.052608 1 12 11 10 0.1832 H 1.080010 1 119.963863 1 180.025623 1 13 12 11 0.2308 H 1.080027 1 119.934950 1 179.974377 1 14 13 12 0.1926 H 1.079884 1 120.035871 1 180.025623 1 22 15 14 0.1836 0 0.000000 0 0.000000 0 0.000000 0 0 0 0