Wall clock time and date at job start Wed Jan 15 2020 13:48:37 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300011261148.mol2 35 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 2 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 328.949601 kcal Electronic energy + Delta-G solvation = -31636.539442 eV Core-core repulsion = 26158.814478 eV Total energy + Delta-G solvation = -5477.724963 eV Dipole moment from CM2 point charges = 66.32407 debye Charge on system = -1 No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 336.086 amu Computer time = 21.97 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 -0.02 1.13 10.43 127.77 1.33 2.46 16 2 N 0.00 -0.06 2.94 -740.44 -2.18 -2.24 16 3 C 0.07 -1.49 5.52 85.63 0.47 -1.02 16 4 C -0.10 -0.17 5.46 -19.87 -0.11 -0.27 16 5 C -0.04 0.33 9.70 22.27 0.22 0.54 16 6 C -0.06 -0.81 10.05 22.27 0.22 -0.58 16 7 C -0.14 -6.66 8.62 22.27 0.19 -6.47 16 8 C 0.40 25.26 4.82 22.27 0.11 25.36 16 9 F -0.29 -34.23 16.66 44.97 0.75 -33.48 16 10 F -0.60 -64.38 15.31 44.97 0.69 -63.69 16 11 F -0.59 -59.89 15.31 44.97 0.69 -59.21 16 12 F -0.61 -65.41 15.32 44.97 0.69 -64.72 16 13 F -0.57 -58.86 15.31 44.97 0.69 -58.18 16 14 C -0.13 -5.08 8.22 22.27 0.18 -4.89 16 15 C 0.35 -2.71 8.16 261.58 2.14 -0.58 16 16 N -0.41 -4.16 8.23 -197.03 -1.62 -5.78 16 17 C 0.19 4.17 10.88 85.18 0.93 5.09 16 18 C 0.01 0.16 5.90 -19.94 -0.12 0.04 16 19 C 0.50 20.17 8.01 70.17 0.56 20.73 16 20 O -0.67 -36.01 17.33 17.62 0.31 -35.70 16 21 O -0.65 -28.76 17.33 17.66 0.31 -28.45 16 22 C 0.22 0.75 10.88 85.18 0.93 1.68 16 23 N -0.36 3.38 9.06 -197.03 -1.78 1.60 16 24 H 0.37 -22.58 8.14 -2.39 -0.02 -22.60 16 25 H 0.20 -8.95 7.31 -2.38 -0.02 -8.97 16 26 H 0.28 -16.59 8.06 -2.39 -0.02 -16.61 16 27 H 0.16 -2.37 7.26 -2.39 -0.02 -2.39 16 28 H 0.32 -14.63 8.02 -2.39 -0.02 -14.65 16 29 H 0.29 -10.24 8.05 -2.91 -0.02 -10.26 16 30 H 0.22 0.12 8.06 -2.91 -0.02 0.10 16 31 H 0.10 6.16 7.40 -2.91 -0.02 6.13 16 32 H 0.13 6.02 6.61 -2.91 -0.02 6.00 16 33 H 0.20 5.85 7.73 -2.91 -0.02 5.82 16 34 H 0.27 -0.37 7.73 -2.91 -0.02 -0.39 16 Total: -1.00 -370.93 323.82 5.36 -365.58 The number of atoms in the molecule is 34 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 694.526 kcal (2) G-P(sol) polarization free energy of solvation -370.934 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 323.592 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.358 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -365.576 kcal (6) G-S(sol) free energy of system = (1) + (5) 328.950 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300011261148.mol2 35 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0234 N 1.465058 1 0.000000 0 0.000000 0 1 0 0 0.0023 C 1.464962 1 119.997588 1 0.000000 0 2 1 0 0.0667 C 1.506946 1 109.473901 1 89.996890 1 3 2 1 -0.1032 C 1.382135 1 120.001487 1 -89.730666 1 4 3 2 -0.0394 C 1.382565 1 119.998890 1 179.974377 1 5 4 3 -0.0650 C 1.382068 1 120.002955 1 -0.025623 1 6 5 4 -0.1428 C 1.382556 1 120.002141 1 -0.031071 1 7 6 5 0.4008 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 -0.2907 F 1.610002 1 90.000718 1 -44.991797 1 9 8 7 -0.6015 F 1.609969 1 90.000924 1 135.005273 1 9 8 7 -0.5889 F 1.610012 1 89.995972 1 45.005226 1 9 8 7 -0.6138 F 1.610012 1 90.004028 1 -134.994774 1 9 8 7 -0.5728 C 1.382142 1 119.996637 1 -0.175331 1 8 7 6 -0.1339 C 1.378214 1 120.000508 1 179.974377 1 2 1 3 0.3536 N 1.327150 1 119.020818 1 -179.726357 1 16 2 1 -0.4129 C 1.319142 1 120.911678 1 179.974377 1 17 16 2 0.1936 C 1.402831 1 118.987625 1 -0.025623 1 18 17 16 0.0076 C 1.471825 1 120.877207 1 180.025623 1 19 18 17 0.4959 O 1.223469 1 120.000917 1 0.025623 1 20 19 18 -0.6737 O 1.223355 1 120.002885 1 180.025623 1 20 19 18 -0.6519 C 1.402765 1 118.243029 1 0.025623 1 19 18 17 0.2250 N 1.319140 1 118.990953 1 -0.252920 1 23 19 18 -0.3592 H 1.090012 1 109.470596 1 90.006885 1 1 2 3 0.3658 H 1.090045 1 109.470734 1 -149.998228 1 1 2 3 0.2012 H 1.090003 1 109.472123 1 -29.997402 1 1 2 3 0.2798 H 1.090014 1 109.470569 1 -149.997956 1 3 2 1 0.1631 H 1.089990 1 109.473335 1 -30.002359 1 3 2 1 0.3183 H 1.080002 1 119.997987 1 -0.025623 1 5 4 3 0.2896 H 1.080051 1 120.000055 1 179.974377 1 6 5 4 0.2183 H 1.080051 1 120.005759 1 179.974377 1 7 6 5 0.1018 H 1.080051 1 120.001786 1 179.974377 1 15 8 7 0.1274 H 1.079944 1 120.499340 1 179.974377 1 18 17 16 0.1971 H 1.080029 1 120.504907 1 179.974377 1 23 19 18 0.2655 0 0.000000 0 0.000000 0 0.000000 0 0 0 0