Wall clock time and date at job start Mon Jan 13 2020 21:36:02 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009700710.mol2 36 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 13 H 11 N 3 O 3 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 297.050440 kcal Electronic energy + Delta-G solvation = -33461.436739 eV Core-core repulsion = 27663.646333 eV Total energy + Delta-G solvation = -5797.790407 eV Dipole moment from CM2 point charges = 40.23984 debye Charge on system = -1 No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 352.086 amu Computer time = 8.90 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 0.03 -0.02 8.81 127.77 1.13 1.11 16 2 N -0.60 -5.31 2.86 -855.30 -2.44 -7.75 16 3 C 0.15 0.30 5.46 85.63 0.47 0.76 16 4 C -0.06 -0.19 5.46 -19.86 -0.11 -0.29 16 5 C -0.05 0.41 9.70 22.27 0.22 0.63 16 6 C -0.04 0.20 10.05 22.27 0.22 0.42 16 7 C -0.11 -0.85 8.62 22.27 0.19 -0.65 16 8 C 0.34 6.43 4.82 22.27 0.11 6.54 16 9 F -0.08 -3.43 16.66 44.97 0.75 -2.68 16 10 F -0.20 -6.68 15.31 44.97 0.69 -6.00 16 11 F -0.12 -4.91 15.30 44.97 0.69 -4.22 16 12 F -0.22 -7.43 15.31 44.97 0.69 -6.74 16 13 F -0.26 -9.76 15.32 44.97 0.69 -9.07 16 14 C -0.12 -1.93 8.11 22.27 0.18 -1.75 16 15 C 0.60 14.92 7.64 86.60 0.66 15.58 16 16 O -0.55 -18.11 15.69 -4.10 -0.06 -18.17 16 17 C -0.04 -1.28 6.65 40.43 0.27 -1.01 16 18 C -0.14 -6.57 10.56 22.66 0.24 -6.33 16 19 C -0.06 -3.18 7.10 42.21 0.30 -2.88 16 20 C 0.54 38.57 8.06 70.24 0.57 39.14 16 21 O -0.71 -54.45 17.81 17.76 0.32 -54.14 16 22 O -0.71 -53.96 17.99 17.73 0.32 -53.64 16 23 N -0.24 -10.63 12.20 -48.56 -0.59 -11.22 16 24 N -0.35 -10.14 5.95 -48.69 -0.29 -10.43 16 25 H 0.09 -0.33 7.46 -2.39 -0.02 -0.35 16 26 H 0.06 0.29 5.69 -2.39 -0.01 0.27 16 27 H 0.15 -1.93 8.03 -2.39 -0.02 -1.95 16 28 H 0.09 0.70 7.46 -2.39 -0.02 0.68 16 29 H 0.18 -2.01 8.02 -2.39 -0.02 -2.03 16 30 H 0.23 -4.59 8.06 -2.91 -0.02 -4.61 16 31 H 0.23 -3.62 8.06 -2.91 -0.02 -3.64 16 32 H 0.18 1.33 7.40 -2.91 -0.02 1.31 16 33 H 0.15 3.69 6.70 -2.91 -0.02 3.67 16 34 H 0.15 7.30 8.06 -2.91 -0.02 7.27 16 35 H 0.46 7.21 4.95 -220.01 -1.09 6.12 16 Total: -1.00 -129.96 331.32 3.90 -126.05 The number of atoms in the molecule is 35 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 423.105 kcal (2) G-P(sol) polarization free energy of solvation -129.956 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 293.149 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.902 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -126.054 kcal (6) G-S(sol) free energy of system = (1) + (5) 297.050 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009700710.mol2 36 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 0.0319 N 1.464990 1 0.000000 0 0.000000 0 1 0 0 -0.5981 C 1.465041 1 120.001342 1 0.000000 0 2 1 0 0.1531 C 1.507046 1 109.466363 1 90.003770 1 3 2 1 -0.0553 C 1.382165 1 119.994418 1 -89.730687 1 4 3 2 -0.0545 C 1.382562 1 119.995885 1 180.025623 1 5 4 3 -0.0358 C 1.382161 1 119.999905 1 -0.025623 1 6 5 4 -0.1142 C 1.382545 1 119.999712 1 -0.025623 1 7 6 5 0.3355 Xx 1.810047 1 119.999699 1 179.974377 1 8 7 6 F 7.256105 1 136.060871 1 81.649720 1 2 1 3 -0.0821 F 1.609985 1 90.000936 1 -44.997856 1 9 8 7 -0.2037 F 1.609960 1 90.000591 1 134.999059 1 9 8 7 -0.1237 F 1.610059 1 89.997630 1 44.998941 1 9 8 7 -0.2160 F 1.609940 1 89.999914 1 -134.997293 1 9 8 7 -0.2580 C 1.382119 1 120.001859 1 -0.184880 1 8 7 6 -0.1190 C 1.347775 1 120.001582 1 180.025623 1 2 1 3 0.6001 O 1.216217 1 119.998982 1 -173.880377 1 16 2 1 -0.5469 C 1.472182 1 120.002454 1 6.120038 1 16 2 1 -0.0384 C 1.369632 1 126.631331 1 -171.838492 1 18 16 2 -0.1389 C 1.410337 1 105.467607 1 179.974377 1 19 18 16 -0.0571 C 1.474204 1 126.290973 1 180.025623 1 20 19 18 0.5433 O 1.223045 1 120.002366 1 0.025623 1 21 20 19 -0.7150 O 1.223137 1 120.000992 1 179.974377 1 21 20 19 -0.7115 N 1.320822 1 107.424509 1 -0.025623 1 20 19 18 -0.2366 N 1.284651 1 110.468826 1 -0.284640 1 24 20 19 -0.3476 H 1.089958 1 109.471187 1 95.768757 1 1 2 3 0.0930 H 1.090000 1 109.465752 1 -144.231051 1 1 2 3 0.0607 H 1.089959 1 109.471495 1 -24.237219 1 1 2 3 0.1543 H 1.089954 1 109.473325 1 -149.999363 1 3 2 1 0.0892 H 1.089960 1 109.469482 1 -29.992037 1 3 2 1 0.1830 H 1.079961 1 120.001389 1 -0.025623 1 5 4 3 0.2325 H 1.079984 1 119.999937 1 179.974377 1 6 5 4 0.2331 H 1.080046 1 120.001439 1 179.974377 1 7 6 5 0.1820 H 1.079984 1 120.001426 1 180.025623 1 15 8 7 0.1501 H 1.080059 1 127.270928 1 -0.028341 1 19 18 16 0.1469 H 0.969906 1 125.053286 1 180.025623 1 25 24 20 0.4638 0 0.000000 0 0.000000 0 0.000000 0 0 0 0