Wall clock time and date at job start Mon Jan 13 2020 19:10:13 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300000721134.mol2 39 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 15 N O 4 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 198.876496 kcal Electronic energy + Delta-G solvation = -32577.985451 eV Core-core repulsion = 26817.248335 eV Total energy + Delta-G solvation = -5760.737116 eV Dipole moment from CM2 point charges = 32.59631 debye Charge on system = -1 No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 344.110 amu Computer time = 11.23 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 -0.17 -2.21 8.15 37.16 0.30 -1.90 16 2 C 0.09 1.44 0.98 -91.77 -0.09 1.35 16 3 C -0.18 -2.37 8.15 37.16 0.30 -2.07 16 4 O -0.32 -7.91 9.05 -64.72 -0.59 -8.49 16 5 C -0.01 -0.17 5.70 36.01 0.21 0.03 16 6 C 0.50 17.05 8.13 36.01 0.29 17.34 16 7 O -0.67 -25.39 17.40 -26.63 -0.46 -25.85 16 8 O -0.70 -25.52 18.00 -20.24 -0.36 -25.88 16 9 C 0.53 7.99 6.56 -10.98 -0.07 7.92 16 10 O -0.50 -10.08 16.50 -14.34 -0.24 -10.32 16 11 N -0.74 -6.17 5.33 -61.48 -0.33 -6.50 16 12 C 0.16 0.95 5.80 -5.19 -0.03 0.92 16 13 C -0.05 -0.17 5.25 -104.62 -0.55 -0.72 16 14 C -0.08 -0.04 9.70 -39.58 -0.38 -0.43 16 15 C -0.07 0.01 10.05 -39.58 -0.40 -0.38 16 16 C -0.10 -0.31 8.62 -39.59 -0.34 -0.66 16 17 C 0.36 2.43 4.82 -39.58 -0.19 2.24 16 18 F -0.01 -0.11 16.67 2.25 0.04 -0.07 16 19 F -0.24 -3.20 15.32 2.25 0.03 -3.16 16 20 F -0.22 -3.00 15.30 2.25 0.03 -2.96 16 21 F -0.13 -1.51 15.32 2.25 0.03 -1.48 16 22 F -0.18 -2.42 15.31 2.25 0.03 -2.39 16 23 C -0.10 -0.51 8.28 -39.58 -0.33 -0.83 16 24 H 0.06 0.51 7.56 -51.93 -0.39 0.12 16 25 H 0.07 0.95 8.14 -51.93 -0.42 0.53 16 26 H 0.08 1.00 6.54 -51.93 -0.34 0.66 16 27 H 0.08 1.05 6.54 -51.93 -0.34 0.71 16 28 H 0.07 1.05 8.14 -51.93 -0.42 0.63 16 29 H 0.06 0.59 7.56 -51.93 -0.39 0.19 16 30 H 0.05 1.13 6.42 -51.93 -0.33 0.79 16 31 H 0.05 1.11 6.42 -51.92 -0.33 0.77 16 32 H 0.40 2.23 7.30 -40.82 -0.30 1.94 16 33 H 0.09 0.63 8.09 -51.93 -0.42 0.21 16 34 H 0.10 0.53 8.09 -51.93 -0.42 0.11 16 35 H 0.17 -0.26 8.06 -52.48 -0.42 -0.68 16 36 H 0.18 -0.61 8.06 -52.49 -0.42 -1.04 16 37 H 0.18 0.43 7.40 -52.48 -0.39 0.04 16 38 H 0.18 1.10 7.40 -52.48 -0.39 0.71 16 LS Contribution 346.08 15.07 5.22 5.22 Total: -1.00 -49.80 346.08 -3.60 -53.40 The number of atoms in the molecule is 38 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 252.277 kcal (2) G-P(sol) polarization free energy of solvation -49.798 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.480 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.603 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.401 kcal (6) G-S(sol) free energy of system = (1) + (5) 198.876 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300000721134.mol2 39 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1747 C 1.530064 1 0.000000 0 0.000000 0 1 0 0 0.0877 C 1.529969 1 109.471642 1 0.000000 0 2 1 0 -0.1764 O 1.429059 1 109.467482 1 119.998183 1 2 1 3 -0.3217 C 1.428902 1 114.001513 1 -60.000408 1 4 2 1 -0.0067 C 1.506994 1 109.470182 1 179.974377 1 5 4 2 0.4980 O 1.219189 1 120.003047 1 0.025623 1 6 5 4 -0.6700 O 1.219319 1 120.000109 1 179.974377 1 6 5 4 -0.6972 C 1.506982 1 109.471837 1 -120.003333 1 2 1 3 0.5321 O 1.212729 1 120.005206 1 -119.999065 1 9 2 1 -0.4972 N 1.347860 1 119.996719 1 60.004033 1 9 2 1 -0.7365 C 1.464988 1 119.998203 1 179.974377 1 11 9 2 0.1613 C 1.507022 1 109.468830 1 179.974377 1 12 11 9 -0.0528 C 1.382058 1 120.001506 1 -89.724671 1 13 12 11 -0.0820 C 1.382614 1 119.999911 1 180.025623 1 14 13 12 -0.0666 C 1.382119 1 119.996509 1 -0.025623 1 15 14 13 -0.1041 C 1.382526 1 120.005453 1 -0.025623 1 16 15 14 0.3635 Xx 1.810006 1 120.004531 1 179.974377 1 17 16 15 F 9.195408 1 104.526411 1 -63.711863 1 2 1 3 -0.0073 F 1.609989 1 89.998881 1 -45.000968 1 18 17 16 -0.2434 F 1.609989 1 90.001119 1 134.999032 1 18 17 16 -0.2180 F 1.610067 1 89.999579 1 44.998161 1 18 17 16 -0.1259 F 1.609984 1 89.998518 1 -135.001218 1 18 17 16 -0.1754 C 1.382168 1 119.996632 1 -0.185411 1 17 16 15 -0.0964 H 1.090012 1 109.470024 1 59.997378 1 1 2 3 0.0629 H 1.089931 1 109.469551 1 180.025623 1 1 2 3 0.0696 H 1.090003 1 109.470499 1 -59.999962 1 1 2 3 0.0751 H 1.090003 1 109.471402 1 60.000515 1 3 2 1 0.0754 H 1.090015 1 109.472302 1 179.974377 1 3 2 1 0.0699 H 1.090012 1 109.473749 1 -59.999659 1 3 2 1 0.0633 H 1.089969 1 109.472036 1 -59.997870 1 5 4 2 0.0485 H 1.090076 1 109.474055 1 60.001080 1 5 4 2 0.0483 H 0.969990 1 119.995907 1 -0.025623 1 11 9 2 0.4014 H 1.089917 1 109.473974 1 -60.000100 1 12 11 9 0.0916 H 1.089964 1 109.467328 1 60.001781 1 12 11 9 0.0990 H 1.080035 1 119.999682 1 -0.025623 1 14 13 12 0.1679 H 1.079960 1 120.000267 1 179.974377 1 15 14 13 0.1781 H 1.080070 1 119.998075 1 179.974377 1 16 15 14 0.1775 H 1.080048 1 119.998299 1 180.025623 1 24 17 16 0.1809 0 0.000000 0 0.000000 0 0.000000 0 0 0 0