Wall clock time and date at job start Mon Jan 13 2020 17:59:17 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 REAL300000674701.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 = 230.525022 kcal Electronic energy + Delta-G solvation = -37220.464391 eV Core-core repulsion = 31468.706612 eV Total energy + Delta-G solvation = -5751.757779 eV Dipole moment from CM2 point charges = 21.85698 debye Charge on system = -1 No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 356.142 amu Computer time = 24.48 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 -0.14 -2.19 7.38 37.16 0.27 -1.91 16 2 C -0.10 -1.50 2.40 -90.62 -0.22 -1.72 16 3 C -0.14 -1.98 9.18 37.16 0.34 -1.64 16 4 C -0.10 -1.86 3.34 -26.73 -0.09 -1.95 16 5 C -0.04 -0.77 0.42 -155.66 -0.07 -0.83 16 6 C -0.15 -1.75 6.88 37.16 0.26 -1.50 16 7 C -0.18 -3.85 4.76 -27.88 -0.13 -3.98 16 8 C 0.48 14.49 7.49 36.00 0.27 14.76 16 9 O -0.67 -21.47 12.73 -26.82 -0.34 -21.82 16 10 O -0.70 -24.47 18.00 -20.22 -0.36 -24.84 16 11 C 0.53 9.49 3.20 -10.98 -0.04 9.46 16 12 O -0.46 -9.91 8.62 -14.98 -0.13 -10.04 16 13 N -0.68 -8.64 5.14 -9.87 -0.05 -8.69 16 14 C 0.23 2.61 6.30 -83.70 -0.53 2.09 16 15 C -0.14 -0.83 9.97 -39.39 -0.39 -1.23 16 16 C -0.04 -0.22 10.04 -39.61 -0.40 -0.62 16 17 C -0.14 -1.25 8.62 -39.55 -0.34 -1.59 16 18 C 0.39 5.79 4.82 -39.61 -0.19 5.60 16 19 F -0.16 -3.77 16.66 2.25 0.04 -3.73 16 20 F -0.19 -3.83 15.30 2.25 0.03 -3.80 16 21 F -0.14 -3.17 15.30 2.25 0.03 -3.14 16 22 F -0.19 -3.72 15.31 2.25 0.03 -3.68 16 23 F -0.13 -2.95 15.31 2.25 0.03 -2.92 16 24 C -0.13 -2.12 7.28 -39.39 -0.29 -2.40 16 25 H 0.04 0.60 5.10 -51.93 -0.26 0.33 16 26 H 0.08 1.44 6.56 -51.93 -0.34 1.10 16 27 H 0.04 0.50 8.12 -51.93 -0.42 0.08 16 28 H 0.06 0.80 6.10 -51.93 -0.32 0.49 16 29 H 0.06 0.86 8.14 -51.93 -0.42 0.44 16 30 H 0.05 0.66 8.14 -51.93 -0.42 0.23 16 31 H 0.05 0.56 8.14 -51.93 -0.42 0.14 16 32 H 0.06 1.08 8.00 -51.93 -0.42 0.67 16 33 H 0.12 2.77 5.35 -51.93 -0.28 2.50 16 34 H 0.07 0.76 8.11 -51.93 -0.42 0.34 16 35 H 0.05 0.47 7.32 -51.93 -0.38 0.09 16 36 H 0.06 0.67 5.67 -51.93 -0.29 0.37 16 37 H 0.06 1.10 8.14 -51.93 -0.42 0.67 16 38 H 0.07 1.48 8.13 -51.93 -0.42 1.06 16 39 H 0.42 3.85 7.83 -40.82 -0.32 3.53 16 40 H 0.16 0.34 8.06 -52.49 -0.42 -0.08 16 41 H 0.18 0.06 8.06 -52.49 -0.42 -0.36 16 42 H 0.18 1.41 7.39 -52.49 -0.39 1.02 16 43 H 0.20 4.22 5.53 -52.48 -0.29 3.93 16 LS Contribution 352.35 15.07 5.31 5.31 Total: -1.00 -44.23 352.35 -4.03 -48.26 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 278.780 kcal (2) G-P(sol) polarization free energy of solvation -44.229 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 234.551 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.026 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.255 kcal (6) G-S(sol) free energy of system = (1) + (5) 230.525 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 REAL300000674701.mol2 44 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1429 C 1.530038 1 0.000000 0 0.000000 0 1 0 0 -0.1009 C 1.529983 1 109.470597 1 0.000000 0 2 1 0 -0.1432 C 1.530034 1 109.464087 1 119.997420 1 2 1 3 -0.0988 C 1.529962 1 109.473132 1 65.503734 1 4 2 1 -0.0441 C 1.529957 1 109.471491 1 41.472666 1 5 4 2 -0.1496 C 1.529996 1 109.471521 1 161.470518 1 5 4 2 -0.1803 C 1.506986 1 109.472376 1 59.995416 1 7 5 4 0.4807 O 1.219259 1 119.999697 1 0.025623 1 8 7 5 -0.6675 O 1.219193 1 120.003140 1 179.974377 1 8 7 5 -0.7029 C 1.506996 1 109.470471 1 -78.531768 1 5 4 2 0.5350 O 1.212771 1 120.000404 1 -11.855171 1 11 5 4 -0.4636 N 1.347792 1 119.996693 1 168.135894 1 11 5 4 -0.6765 C 1.399276 1 119.996902 1 -175.644157 1 13 11 5 0.2269 C 1.388517 1 120.067279 1 145.530695 1 14 13 11 -0.1397 C 1.381409 1 119.926416 1 179.974377 1 15 14 13 -0.0446 C 1.382577 1 120.071181 1 0.026242 1 16 15 14 -0.1355 C 1.383073 1 120.142719 1 -0.025623 1 17 16 15 0.3918 Xx 1.809973 1 119.966943 1 180.025623 1 18 17 16 F 8.755181 1 40.835353 1 103.447664 1 2 1 3 -0.1552 F 1.610025 1 89.996827 1 -44.995485 1 19 18 17 -0.1948 F 1.609941 1 89.999342 1 135.003141 1 19 18 17 -0.1366 F 1.610004 1 89.997050 1 45.001653 1 19 18 17 -0.1887 F 1.609966 1 89.999119 1 -134.995386 1 19 18 17 -0.1287 C 1.381000 1 120.064542 1 -0.315350 1 18 17 16 -0.1349 H 1.089956 1 109.476526 1 170.437308 1 1 2 3 0.0405 H 1.090003 1 109.473758 1 -69.562132 1 1 2 3 0.0766 H 1.090035 1 109.469541 1 50.435192 1 1 2 3 0.0368 H 1.089959 1 109.472677 1 -120.006889 1 2 1 3 0.0627 H 1.089959 1 109.476429 1 59.995409 1 3 2 1 0.0559 H 1.090016 1 109.465454 1 179.974377 1 3 2 1 0.0499 H 1.090038 1 109.467757 1 -60.006209 1 3 2 1 0.0465 H 1.090042 1 109.466120 1 -174.499312 1 4 2 1 0.0574 H 1.089968 1 109.471212 1 -54.501389 1 4 2 1 0.1157 H 1.089968 1 109.472290 1 53.440586 1 6 5 4 0.0678 H 1.089983 1 109.475251 1 173.442969 1 6 5 4 0.0509 H 1.090062 1 109.470190 1 -66.560257 1 6 5 4 0.0622 H 1.089995 1 109.473950 1 179.974377 1 7 5 4 0.0576 H 1.090041 1 109.470904 1 -60.002259 1 7 5 4 0.0728 H 0.969999 1 120.003509 1 4.360776 1 13 11 5 0.4188 H 1.080004 1 120.036847 1 -0.025623 1 15 14 13 0.1649 H 1.079963 1 119.958859 1 179.974377 1 16 15 14 0.1789 H 1.079937 1 119.928449 1 179.974377 1 17 16 15 0.1761 H 1.080066 1 120.028222 1 179.974377 1 25 18 17 0.2028 0 0.000000 0 0.000000 0 0.000000 0 0 0 0