Wall clock time and date at job start Tue Jan 14 2020 14:17:39 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 REAL300013716638.mol2 43 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 14 H 18 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 = 246.753486 kcal Electronic energy + Delta-G solvation = -35723.167106 eV Core-core repulsion = 29906.687135 eV Total energy + Delta-G solvation = -5816.479971 eV Dipole moment from CM2 point charges = 32.25423 debye Charge on system = -1 No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 357.138 amu Computer time = 29.98 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 0.08 0.37 10.20 59.85 0.61 0.98 16 2 N -0.64 -5.48 2.86 -188.74 -0.54 -6.02 16 3 C 0.17 0.98 5.53 -5.20 -0.03 0.95 16 4 C -0.05 -0.29 5.46 -104.62 -0.57 -0.86 16 5 C -0.09 -0.16 9.70 -39.58 -0.38 -0.54 16 6 C -0.07 -0.12 10.05 -39.59 -0.40 -0.52 16 7 C -0.11 -0.65 8.62 -39.59 -0.34 -1.00 16 8 C 0.38 4.00 4.82 -39.58 -0.19 3.81 16 9 F -0.14 -2.92 16.66 2.25 0.04 -2.88 16 10 F -0.19 -3.16 15.31 2.25 0.03 -3.13 16 11 F -0.13 -2.60 15.31 2.25 0.03 -2.56 16 12 F -0.19 -3.26 15.32 2.25 0.03 -3.22 16 13 F -0.17 -3.04 15.31 2.25 0.03 -3.00 16 14 C -0.09 -0.87 8.28 -39.58 -0.33 -1.20 16 15 C 0.70 10.36 8.28 -86.92 -0.72 9.64 16 16 O -0.58 -11.06 15.45 5.29 0.08 -10.98 16 17 N -0.73 -11.59 4.82 -65.23 -0.31 -11.90 16 18 C 0.17 3.66 3.85 -4.04 -0.02 3.65 16 19 C -0.15 -3.50 0.70 -155.66 -0.11 -3.61 16 20 C -0.12 -2.35 8.21 37.16 0.31 -2.05 16 21 C -0.12 -2.31 8.21 37.16 0.31 -2.01 16 22 C 0.51 16.22 6.72 36.01 0.24 16.47 16 23 O -0.69 -24.52 16.88 -20.23 -0.34 -24.86 16 24 O -0.69 -24.17 17.67 -20.22 -0.36 -24.53 16 25 H 0.06 0.24 8.14 -51.93 -0.42 -0.18 16 26 H 0.07 0.40 6.36 -51.93 -0.33 0.07 16 27 H 0.07 0.10 8.06 -51.93 -0.42 -0.32 16 28 H 0.11 0.82 7.36 -51.93 -0.38 0.44 16 29 H 0.11 0.14 8.02 -51.93 -0.42 -0.27 16 30 H 0.16 -0.33 8.05 -52.49 -0.42 -0.75 16 31 H 0.18 -0.36 8.06 -52.48 -0.42 -0.79 16 32 H 0.18 0.97 7.40 -52.48 -0.39 0.58 16 33 H 0.19 2.41 6.92 -52.48 -0.36 2.05 16 34 H 0.39 5.00 3.89 -40.82 -0.16 4.85 16 35 H 0.07 1.66 8.10 -51.93 -0.42 1.24 16 36 H 0.07 1.67 8.10 -51.93 -0.42 1.25 16 37 H 0.03 0.52 6.86 -51.93 -0.36 0.16 16 38 H 0.06 1.26 8.09 -51.93 -0.42 0.84 16 39 H 0.05 1.02 8.14 -51.93 -0.42 0.60 16 40 H 0.05 0.99 8.14 -51.93 -0.42 0.57 16 41 H 0.06 1.24 8.09 -51.93 -0.42 0.82 16 42 H 0.03 0.52 6.86 -51.92 -0.36 0.17 16 LS Contribution 368.87 15.07 5.56 5.56 Total: -1.00 -48.17 368.87 -4.33 -52.49 The number of atoms in the molecule is 42 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 299.246 kcal (2) G-P(sol) polarization free energy of solvation -48.168 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 251.079 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.325 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.493 kcal (6) G-S(sol) free energy of system = (1) + (5) 246.753 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 REAL300013716638.mol2 43 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 0.0770 N 1.465058 1 0.000000 0 0.000000 0 1 0 0 -0.6378 C 1.464962 1 119.997588 1 0.000000 0 2 1 0 0.1737 C 1.506946 1 109.473901 1 89.996890 1 3 2 1 -0.0520 C 1.382135 1 120.001487 1 -89.730666 1 4 3 2 -0.0922 C 1.382565 1 119.998890 1 179.974377 1 5 4 3 -0.0692 C 1.382068 1 120.002955 1 -0.025623 1 6 5 4 -0.1096 C 1.382556 1 120.002141 1 -0.031071 1 7 6 5 0.3753 Xx 1.809978 1 120.004776 1 179.974377 1 8 7 6 F 7.256124 1 136.057604 1 81.642433 1 2 1 3 -0.1356 F 1.610002 1 90.000718 1 -44.991797 1 9 8 7 -0.1911 F 1.609969 1 90.000924 1 135.005273 1 9 8 7 -0.1295 F 1.610012 1 89.995972 1 45.005226 1 9 8 7 -0.1854 F 1.610012 1 90.004028 1 -134.994774 1 9 8 7 -0.1674 C 1.382142 1 119.996637 1 -0.175331 1 8 7 6 -0.0904 C 1.347714 1 120.000844 1 179.974377 1 2 1 3 0.6981 O 1.215830 1 119.999810 1 180.025623 1 16 2 1 -0.5800 N 1.347757 1 119.999542 1 0.025623 1 16 2 1 -0.7334 C 1.465014 1 119.999407 1 180.025623 1 18 16 2 0.1669 C 1.529961 1 109.474515 1 180.025623 1 19 18 16 -0.1498 C 1.529989 1 109.471410 1 -59.999244 1 20 19 18 -0.1172 C 1.529989 1 109.471072 1 59.999353 1 20 19 18 -0.1170 C 1.507024 1 109.474793 1 179.974377 1 20 19 18 0.5073 O 1.219230 1 119.998807 1 0.025623 1 23 20 19 -0.6896 O 1.219162 1 120.000146 1 179.974377 1 23 20 19 -0.6923 H 1.090012 1 109.470596 1 90.006885 1 1 2 3 0.0606 H 1.090045 1 109.470734 1 -149.998228 1 1 2 3 0.0699 H 1.090003 1 109.472123 1 -29.997402 1 1 2 3 0.0722 H 1.090014 1 109.470569 1 -149.997956 1 3 2 1 0.1092 H 1.089990 1 109.473335 1 -30.002359 1 3 2 1 0.1073 H 1.080002 1 119.997987 1 -0.025623 1 5 4 3 0.1635 H 1.080051 1 120.000055 1 179.974377 1 6 5 4 0.1763 H 1.080051 1 120.005759 1 179.974377 1 7 6 5 0.1817 H 1.080051 1 120.001786 1 179.974377 1 15 8 7 0.1911 H 0.970004 1 120.003346 1 -0.025623 1 18 16 2 0.3915 H 1.090014 1 109.470195 1 -59.997530 1 19 18 16 0.0681 H 1.089995 1 109.474100 1 60.000655 1 19 18 16 0.0673 H 1.090007 1 109.472837 1 59.997539 1 21 20 19 0.0334 H 1.089976 1 109.472489 1 179.974377 1 21 20 19 0.0599 H 1.089991 1 109.469975 1 -59.999716 1 21 20 19 0.0476 H 1.089958 1 109.473648 1 60.000796 1 22 20 19 0.0479 H 1.089976 1 109.474511 1 180.025623 1 22 20 19 0.0596 H 1.090094 1 109.472786 1 -59.994482 1 22 20 19 0.0342 0 0.000000 0 0.000000 0 0.000000 0 0 0 0