Wall clock time and date at job start Mon Jan 13 2020 18:31:22 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000721109.mol2 40 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 15 N O 3 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 216.054725 kcal Electronic energy + Delta-G solvation = -34308.549608 eV Core-core repulsion = 28610.787306 eV Total energy + Delta-G solvation = -5697.762301 eV Dipole moment from CM2 point charges = 8.94309 debye Charge on system = -1 No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.111 amu Computer time = 28.06 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 -47.35 17.29 19.05 0.33 -47.03 16 2 C 0.49 27.46 6.98 71.23 0.50 27.96 16 3 O -0.71 -41.32 15.40 19.03 0.29 -41.03 16 4 C -0.14 -6.13 2.50 -11.40 -0.03 -6.16 16 5 C -0.06 -2.42 4.28 29.66 0.13 -2.29 16 6 C -0.16 -5.41 8.93 27.04 0.24 -5.17 16 7 C -0.14 -4.25 8.73 27.04 0.24 -4.02 16 8 C -0.07 -2.09 5.39 29.67 0.16 -1.93 16 9 C -0.09 -3.36 2.26 -11.39 -0.03 -3.39 16 10 C 0.53 19.63 5.40 87.66 0.47 20.10 16 11 O -0.56 -21.75 13.85 -3.03 -0.04 -21.79 16 12 N -0.73 -23.42 5.31 -466.81 -2.48 -25.90 16 13 C 0.16 3.67 5.80 85.63 0.50 4.17 16 14 C -0.04 -0.81 5.25 -19.86 -0.10 -0.91 16 15 C -0.07 -0.95 9.70 22.27 0.22 -0.74 16 16 C -0.03 -0.28 10.05 22.27 0.22 -0.05 16 17 C -0.10 -1.42 8.62 22.27 0.19 -1.22 16 18 C 0.35 7.78 4.82 22.27 0.11 7.89 16 19 F -0.07 -2.83 16.65 44.97 0.75 -2.08 16 20 F -0.20 -6.66 15.31 44.97 0.69 -5.97 16 21 F -0.12 -4.18 15.30 44.97 0.69 -3.49 16 22 F -0.22 -7.29 15.30 44.97 0.69 -6.61 16 23 F -0.26 -9.07 15.33 44.97 0.69 -8.38 16 24 C -0.10 -2.04 8.28 22.27 0.18 -1.85 16 25 H 0.08 3.59 8.13 -2.39 -0.02 3.57 16 26 H 0.06 2.45 8.14 -2.39 -0.02 2.43 16 27 H 0.04 1.92 7.08 -2.39 -0.02 1.90 16 28 H 0.11 3.33 8.06 -2.91 -0.02 3.31 16 29 H 0.12 3.04 8.06 -2.91 -0.02 3.02 16 30 H 0.10 2.47 8.14 -2.39 -0.02 2.45 16 31 H 0.08 2.25 8.11 -2.39 -0.02 2.23 16 32 H 0.09 3.50 7.63 -2.39 -0.02 3.48 16 33 H 0.41 14.35 7.03 -92.70 -0.65 13.70 16 34 H 0.10 2.04 8.08 -2.39 -0.02 2.02 16 35 H 0.10 2.20 8.09 -2.39 -0.02 2.18 16 36 H 0.18 2.20 8.06 -2.91 -0.02 2.18 16 37 H 0.23 -0.07 8.06 -2.91 -0.02 -0.09 16 38 H 0.19 2.29 7.40 -2.91 -0.02 2.27 16 39 H 0.18 3.62 7.40 -2.91 -0.02 3.60 16 Total: -1.00 -85.30 344.17 3.66 -81.64 The number of atoms in the molecule is 39 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 297.695 kcal (2) G-P(sol) polarization free energy of solvation -85.302 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 212.393 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.661 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -81.640 kcal (6) G-S(sol) free energy of system = (1) + (5) 216.055 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000721109.mol2 40 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.7349 C 1.219210 1 0.000000 0 0.000000 0 1 0 0 0.4851 O 1.219284 1 120.000573 1 0.000000 0 2 1 0 -0.7121 C 1.506967 1 119.997959 1 179.721216 1 2 1 3 -0.1372 C 1.530221 1 109.642912 1 31.054207 1 4 2 1 -0.0572 C 1.500732 1 110.147552 1 169.116872 1 5 4 2 -0.1584 C 1.294387 1 124.073011 1 -17.100439 1 6 5 4 -0.1403 C 1.500713 1 124.079600 1 0.457890 1 7 6 5 -0.0704 C 1.530490 1 110.135972 1 -17.157364 1 8 7 6 -0.0899 C 1.506972 1 109.639836 1 -70.253171 1 9 8 7 0.5291 O 1.212805 1 120.004695 1 31.066190 1 10 9 8 -0.5578 N 1.347777 1 120.002157 1 -148.928080 1 10 9 8 -0.7250 C 1.464954 1 120.002979 1 180.025623 1 12 10 9 0.1585 C 1.507011 1 109.472729 1 180.025623 1 13 12 10 -0.0447 C 1.382229 1 119.996527 1 -89.727219 1 14 13 12 -0.0708 C 1.382555 1 119.999121 1 180.025623 1 15 14 13 -0.0323 C 1.382167 1 119.999564 1 -0.033791 1 16 15 14 -0.0996 C 1.382541 1 120.000444 1 -0.025623 1 17 16 15 0.3506 Xx 1.810049 1 119.997261 1 179.974377 1 18 17 16 F 9.766360 1 123.076481 1 -43.521744 1 2 1 3 -0.0731 F 1.609999 1 90.000458 1 -45.006594 1 19 18 17 -0.2015 F 1.609999 1 89.999542 1 134.993406 1 19 18 17 -0.1211 F 1.609996 1 90.001862 1 44.992939 1 19 18 17 -0.2161 F 1.609996 1 89.998138 1 -135.007061 1 19 18 17 -0.2565 C 1.382077 1 120.000753 1 -0.197180 1 18 17 16 -0.1015 H 1.090028 1 109.638654 1 -89.580672 1 4 2 1 0.0838 H 1.089913 1 109.360528 1 -70.671142 1 5 4 2 0.0560 H 1.090024 1 109.355351 1 48.913002 1 5 4 2 0.0408 H 1.079984 1 117.962192 1 162.868823 1 6 5 4 0.1123 H 1.080028 1 117.956667 1 -179.556360 1 7 6 5 0.1240 H 1.089974 1 109.353078 1 103.058388 1 8 7 6 0.0968 H 1.089965 1 109.362529 1 -137.359523 1 8 7 6 0.0839 H 1.089971 1 109.639902 1 169.118886 1 9 8 7 0.0925 H 0.970059 1 119.995737 1 -0.025623 1 12 10 9 0.4115 H 1.089983 1 109.467529 1 -60.006968 1 13 12 10 0.0969 H 1.089928 1 109.473779 1 59.995208 1 13 12 10 0.0962 H 1.079944 1 119.996356 1 -0.032301 1 15 14 13 0.1822 H 1.079935 1 119.997819 1 179.974377 1 16 15 14 0.2280 H 1.080050 1 119.995711 1 179.974377 1 17 16 15 0.1949 H 1.080034 1 119.999425 1 180.025623 1 25 18 17 0.1771 0 0.000000 0 0.000000 0 0.000000 0 0 0 0