Wall clock time and date at job start Mon Jan 13 2020 19:09:20 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005947757.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 15 H 13 N O 4 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 219.290349 kcal Electronic energy + Delta-G solvation = -35671.011952 eV Core-core repulsion = 29682.019245 eV Total energy + Delta-G solvation = -5988.992708 eV Dipole moment from CM2 point charges = 30.27681 debye Charge on system = -1 No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 366.095 amu Computer time = 38.61 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 -0.07 -1.41 9.72 71.24 0.69 -0.72 16 2 C 0.06 1.97 7.40 25.61 0.19 2.16 16 3 C -0.26 -8.41 5.40 -20.09 -0.11 -8.52 16 4 C 0.61 14.02 7.47 86.69 0.65 14.67 16 5 O -0.54 -11.89 15.64 -4.02 -0.06 -11.96 16 6 N -0.60 -9.60 2.86 -854.98 -2.44 -12.04 16 7 C 0.06 1.14 9.03 127.77 1.15 2.30 16 8 C 0.15 1.04 5.54 85.63 0.47 1.52 16 9 C -0.05 -0.28 5.46 -19.86 -0.11 -0.39 16 10 C -0.07 -0.12 9.70 22.27 0.22 0.10 16 11 C -0.03 0.03 10.05 22.27 0.22 0.25 16 12 C -0.11 -0.71 8.62 22.27 0.19 -0.52 16 13 C 0.32 4.73 4.82 22.27 0.11 4.84 16 14 F -0.22 -8.76 16.66 44.97 0.75 -8.02 16 15 F -0.16 -4.36 15.31 44.97 0.69 -3.68 16 16 F -0.17 -5.26 15.31 44.97 0.69 -4.57 16 17 F -0.16 -4.93 15.31 44.97 0.69 -4.24 16 18 F -0.16 -4.63 15.32 44.97 0.69 -3.95 16 19 C -0.11 -1.09 8.28 22.27 0.18 -0.90 16 20 C -0.12 -4.93 8.26 22.65 0.19 -4.74 16 21 C -0.11 -6.00 7.10 23.92 0.17 -5.83 16 22 C 0.55 36.41 8.02 69.91 0.56 36.97 16 23 O -0.69 -48.25 17.75 17.19 0.31 -47.95 16 24 O -0.72 -52.64 18.01 20.26 0.36 -52.28 16 25 O -0.16 -7.62 10.61 4.93 0.05 -7.57 16 26 H 0.09 1.65 8.14 -2.39 -0.02 1.63 16 27 H 0.11 1.64 8.14 -2.38 -0.02 1.62 16 28 H 0.11 1.97 7.98 -2.39 -0.02 1.95 16 29 H 0.07 1.25 7.35 -2.39 -0.02 1.24 16 30 H 0.10 1.18 8.03 -2.38 -0.02 1.16 16 31 H 0.06 1.45 5.85 -2.39 -0.01 1.44 16 32 H 0.13 0.28 8.02 -2.39 -0.02 0.26 16 33 H 0.13 0.69 7.31 -2.39 -0.02 0.67 16 34 H 0.19 -0.10 7.78 -2.91 -0.02 -0.12 16 35 H 0.22 -2.12 8.06 -2.91 -0.02 -2.15 16 36 H 0.19 1.01 7.40 -2.91 -0.02 0.99 16 37 H 0.18 1.83 7.40 -2.91 -0.02 1.81 16 38 H 0.17 6.29 6.33 -2.91 -0.02 6.28 16 Total: -1.00 -104.51 355.44 6.25 -98.26 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 317.549 kcal (2) G-P(sol) polarization free energy of solvation -104.508 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 213.041 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.249 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.259 kcal (6) G-S(sol) free energy of system = (1) + (5) 219.290 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005947757.mol2 39 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0700 C 1.506973 1 0.000000 0 0.000000 0 1 0 0 0.0589 C 1.379335 1 125.804345 1 0.000000 0 2 1 0 -0.2611 C 1.475081 1 126.762485 1 0.025623 1 3 2 1 0.6116 O 1.215960 1 119.997046 1 -36.492396 1 4 3 2 -0.5386 N 1.347737 1 120.002202 1 143.499539 1 4 3 2 -0.6013 C 1.464971 1 119.997604 1 4.558794 1 6 4 3 0.0644 C 1.465031 1 119.999733 1 -175.443091 1 6 4 3 0.1511 C 1.506964 1 109.467761 1 90.002523 1 8 6 4 -0.0470 C 1.382141 1 119.999178 1 -89.732533 1 9 8 6 -0.0709 C 1.382631 1 119.999169 1 180.025623 1 10 9 8 -0.0325 C 1.382110 1 119.998188 1 -0.025623 1 11 10 9 -0.1077 C 1.382541 1 120.005150 1 -0.025623 1 12 11 10 0.3216 Xx 1.809970 1 120.002972 1 179.974377 1 13 12 11 F 9.732742 1 94.018047 1 48.988086 1 2 1 3 -0.2204 F 1.610033 1 89.998799 1 -45.000448 1 14 13 12 -0.1553 F 1.610033 1 90.001201 1 134.999552 1 14 13 12 -0.1656 F 1.609968 1 89.999612 1 44.998092 1 14 13 12 -0.1632 F 1.609968 1 90.000388 1 -135.001908 1 14 13 12 -0.1587 C 1.382130 1 119.998320 1 -0.190385 1 13 12 11 -0.1051 C 1.415594 1 106.485690 1 180.025623 1 3 2 1 -0.1207 C 1.363465 1 106.610799 1 -0.025623 1 21 3 2 -0.1141 C 1.462662 1 125.681752 1 180.025623 1 22 21 3 0.5452 O 1.224699 1 119.996772 1 0.025623 1 23 22 21 -0.6917 O 1.224748 1 120.000284 1 180.025623 1 23 22 21 -0.7163 O 1.334287 1 125.812613 1 179.690784 1 2 1 3 -0.1643 H 1.090038 1 109.470731 1 -179.715757 1 1 2 3 0.0880 H 1.090046 1 109.469720 1 -59.713539 1 1 2 3 0.1145 H 1.089975 1 109.472641 1 60.286239 1 1 2 3 0.1127 H 1.089938 1 109.469863 1 84.818078 1 7 6 4 0.0704 H 1.090045 1 109.469980 1 -155.186825 1 7 6 4 0.0988 H 1.089973 1 109.473878 1 -35.188157 1 7 6 4 0.0588 H 1.089916 1 109.470613 1 -150.000233 1 8 6 4 0.1296 H 1.089983 1 109.471734 1 -29.998412 1 8 6 4 0.1313 H 1.080014 1 120.002061 1 -0.025623 1 10 9 8 0.1907 H 1.080011 1 119.996806 1 179.974377 1 11 10 9 0.2249 H 1.080077 1 119.997446 1 179.974377 1 12 11 10 0.1868 H 1.079958 1 120.005130 1 179.974377 1 20 13 12 0.1780 H 1.080000 1 126.696025 1 179.974377 1 21 3 2 0.1670 0 0.000000 0 0.000000 0 0.000000 0 0 0 0