Wall clock time and date at job start Mon Jan 13 2020 21:24:24 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 REAL300009700701.mol2 44 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 15 H 19 N O 3 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 236.032725 kcal Electronic energy + Delta-G solvation = -37023.875257 eV Core-core repulsion = 31272.356310 eV Total energy + Delta-G solvation = -5751.518947 eV Dipole moment from CM2 point charges = 16.88127 debye Charge on system = -1 No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 356.142 amu Computer time = 16.82 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 1.21 8.92 59.85 0.53 1.75 16 2 N -0.62 -9.77 2.86 -182.95 -0.52 -10.29 16 3 C 0.15 1.65 5.53 -5.20 -0.03 1.62 16 4 C -0.04 -0.38 5.46 -104.62 -0.57 -0.95 16 5 C -0.09 -0.45 9.70 -39.58 -0.38 -0.83 16 6 C -0.07 -0.26 10.05 -39.59 -0.40 -0.66 16 7 C -0.11 -0.84 8.62 -39.59 -0.34 -1.18 16 8 C 0.37 4.43 4.82 -39.58 -0.19 4.24 16 9 F -0.14 -3.10 16.66 2.25 0.04 -3.06 16 10 F -0.19 -3.20 15.31 2.25 0.03 -3.16 16 11 F -0.14 -2.70 15.31 2.25 0.03 -2.67 16 12 F -0.18 -3.26 15.32 2.25 0.03 -3.22 16 13 F -0.16 -3.05 15.31 2.25 0.03 -3.01 16 14 C -0.09 -1.09 8.28 -39.58 -0.33 -1.42 16 15 C 0.55 11.11 6.38 -10.99 -0.07 11.04 16 16 O -0.54 -11.21 10.46 5.55 0.06 -11.15 16 17 C -0.17 -3.88 1.21 -92.92 -0.11 -3.99 16 18 C 0.51 14.41 3.80 36.01 0.14 14.55 16 19 O -0.67 -20.99 14.85 -20.22 -0.30 -21.29 16 20 O -0.69 -20.97 16.90 -20.23 -0.34 -21.31 16 21 C -0.03 -0.69 0.54 -154.51 -0.08 -0.77 16 22 C -0.15 -2.92 8.17 37.16 0.30 -2.62 16 23 C -0.14 -2.80 8.23 37.16 0.31 -2.49 16 24 C -0.16 -3.56 7.67 37.15 0.28 -3.27 16 25 H 0.07 1.20 7.84 -51.93 -0.41 0.79 16 26 H 0.09 1.56 5.65 -51.93 -0.29 1.26 16 27 H 0.06 0.55 8.06 -51.93 -0.42 0.13 16 28 H 0.11 1.29 7.37 -51.93 -0.38 0.90 16 29 H 0.11 0.77 8.02 -51.93 -0.42 0.35 16 30 H 0.17 0.31 8.05 -52.49 -0.42 -0.11 16 31 H 0.18 -0.02 8.06 -52.48 -0.42 -0.44 16 32 H 0.18 1.16 7.40 -52.48 -0.39 0.77 16 33 H 0.19 2.64 6.93 -52.48 -0.36 2.27 16 34 H 0.08 1.84 7.38 -51.93 -0.38 1.45 16 35 H 0.04 0.67 8.14 -51.93 -0.42 0.25 16 36 H 0.04 0.81 8.14 -51.93 -0.42 0.39 16 37 H 0.08 1.61 5.51 -51.93 -0.29 1.33 16 38 H 0.06 1.42 7.22 -51.93 -0.37 1.04 16 39 H 0.05 0.86 8.14 -51.93 -0.42 0.44 16 40 H 0.05 0.89 8.14 -51.93 -0.42 0.47 16 41 H 0.07 1.68 5.51 -51.93 -0.29 1.39 16 42 H 0.03 0.55 8.14 -51.93 -0.42 0.12 16 43 H 0.09 2.29 5.50 -51.93 -0.29 2.01 16 LS Contribution 359.56 15.07 5.42 5.42 Total: -1.00 -40.22 359.56 -3.70 -43.92 The number of atoms in the molecule is 43 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 279.953 kcal (2) G-P(sol) polarization free energy of solvation -40.220 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 239.733 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.701 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.921 kcal (6) G-S(sol) free energy of system = (1) + (5) 236.033 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 REAL300009700701.mol2 44 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 0.0807 N 1.465058 1 0.000000 0 0.000000 0 1 0 0 -0.6176 C 1.464962 1 119.997588 1 0.000000 0 2 1 0 0.1524 C 1.506946 1 109.473901 1 89.996890 1 3 2 1 -0.0428 C 1.382135 1 120.001487 1 -89.730666 1 4 3 2 -0.0917 C 1.382565 1 119.998890 1 179.974377 1 5 4 3 -0.0670 C 1.382068 1 120.002955 1 -0.025623 1 6 5 4 -0.1138 C 1.382556 1 120.002141 1 -0.031071 1 7 6 5 0.3736 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 -0.1444 F 1.610002 1 90.000718 1 -44.991797 1 9 8 7 -0.1871 F 1.609969 1 90.000924 1 135.005273 1 9 8 7 -0.1373 F 1.610012 1 89.995972 1 45.005226 1 9 8 7 -0.1836 F 1.610012 1 90.004028 1 -134.994774 1 9 8 7 -0.1644 C 1.382142 1 119.996637 1 -0.175331 1 8 7 6 -0.0947 C 1.347714 1 120.000844 1 179.974377 1 2 1 3 0.5474 O 1.212829 1 120.000618 1 180.025623 1 16 2 1 -0.5355 C 1.507005 1 120.002158 1 0.025623 1 16 2 1 -0.1697 C 1.507026 1 109.469232 1 60.000064 1 18 16 2 0.5144 O 1.219172 1 120.000656 1 60.002346 1 19 18 16 -0.6731 O 1.219219 1 120.000430 1 -120.000654 1 19 18 16 -0.6889 C 1.529993 1 109.471722 1 179.974377 1 18 16 2 -0.0315 C 1.529986 1 109.470714 1 60.004849 1 22 18 16 -0.1498 C 1.530007 1 109.467617 1 179.974377 1 22 18 16 -0.1351 C 1.529912 1 109.471148 1 -59.998468 1 22 18 16 -0.1555 H 1.090012 1 109.470596 1 90.006885 1 1 2 3 0.0667 H 1.090045 1 109.470734 1 -149.998228 1 1 2 3 0.0879 H 1.090003 1 109.472123 1 -29.997402 1 1 2 3 0.0577 H 1.090014 1 109.470569 1 -149.997956 1 3 2 1 0.1060 H 1.089990 1 109.473335 1 -30.002359 1 3 2 1 0.1057 H 1.080002 1 119.997987 1 -0.025623 1 5 4 3 0.1656 H 1.080051 1 120.000055 1 179.974377 1 6 5 4 0.1770 H 1.080051 1 120.005759 1 179.974377 1 7 6 5 0.1809 H 1.080051 1 120.001786 1 179.974377 1 15 8 7 0.1895 H 1.090003 1 109.473568 1 -59.998835 1 18 16 2 0.0839 H 1.089943 1 109.477755 1 59.994374 1 23 22 18 0.0364 H 1.089982 1 109.471515 1 180.025623 1 23 22 18 0.0441 H 1.089982 1 109.468710 1 -60.002706 1 23 22 18 0.0775 H 1.090069 1 109.472154 1 60.008221 1 24 22 18 0.0598 H 1.090058 1 109.470319 1 180.025623 1 24 22 18 0.0468 H 1.089947 1 109.475567 1 -60.002922 1 24 22 18 0.0454 H 1.089982 1 109.472014 1 60.000417 1 25 22 18 0.0704 H 1.090058 1 109.469384 1 180.025623 1 25 22 18 0.0261 H 1.090069 1 109.474540 1 -60.004598 1 25 22 18 0.0875 0 0.000000 0 0.000000 0 0.000000 0 0 0 0