Wall clock time and date at job start Wed Jan 15 2020 09:30:46 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010106968.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 12 N 2 O 3 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 263.726275 kcal Electronic energy + Delta-G solvation = -31204.869140 eV Core-core repulsion = 25599.285740 eV Total energy + Delta-G solvation = -5605.583400 eV Dipole moment from CM2 point charges = 30.94000 debye Charge on system = -1 No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 339.091 amu Computer time = 43.54 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 0.01 0.24 9.00 127.69 1.15 1.39 16 2 N -0.55 -7.66 4.74 -931.63 -4.42 -12.08 16 3 C 0.16 2.79 5.59 85.56 0.48 3.26 16 4 C 0.18 6.21 6.94 88.39 0.61 6.83 16 5 N -0.47 -21.95 10.61 -293.18 -3.11 -25.06 16 6 C -0.12 -6.31 7.01 40.32 0.28 -6.02 16 7 C 0.54 37.57 8.04 70.12 0.56 38.14 16 8 O -0.71 -53.89 18.00 17.53 0.32 -53.58 16 9 O -0.72 -51.93 17.79 17.55 0.31 -51.62 16 10 C -0.01 -0.57 11.95 67.37 0.81 0.24 16 11 O -0.19 -7.00 10.72 1.04 0.01 -6.99 16 12 C 0.09 0.26 5.12 85.55 0.44 0.70 16 13 C -0.02 -0.06 4.90 -19.87 -0.10 -0.15 16 14 C -0.08 0.22 7.89 22.27 0.18 0.39 16 15 C -0.03 0.11 10.05 22.27 0.22 0.33 16 16 C -0.11 -0.69 8.62 22.27 0.19 -0.49 16 17 C 0.32 4.75 4.82 22.27 0.11 4.86 16 18 F -0.22 -9.06 16.66 44.97 0.75 -8.32 16 19 F -0.15 -4.41 15.32 44.97 0.69 -3.72 16 20 F -0.16 -5.52 15.30 44.97 0.69 -4.84 16 21 F -0.17 -5.11 15.31 44.97 0.69 -4.42 16 22 F -0.16 -4.76 15.32 44.97 0.69 -4.07 16 23 C -0.10 -1.09 8.28 22.27 0.18 -0.91 16 24 H 0.03 0.83 6.72 -2.39 -0.02 0.82 16 25 H 0.09 0.95 5.87 -2.38 -0.01 0.93 16 26 H 0.06 0.72 8.14 -2.39 -0.02 0.70 16 27 H 0.10 1.43 8.12 -2.38 -0.02 1.41 16 28 H 0.14 1.42 7.93 -2.39 -0.02 1.40 16 29 H 0.24 9.06 8.06 -2.91 -0.02 9.03 16 30 H 0.12 0.03 7.88 -2.39 -0.02 0.01 16 31 H 0.11 -0.37 8.07 -2.38 -0.02 -0.39 16 32 H 0.20 -1.89 7.96 -2.91 -0.02 -1.92 16 33 H 0.22 -2.62 8.06 -2.91 -0.02 -2.64 16 34 H 0.18 0.99 7.40 -2.91 -0.02 0.97 16 35 H 0.17 2.15 7.40 -2.91 -0.02 2.13 16 Total: -1.00 -115.17 329.59 1.49 -113.68 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 377.405 kcal (2) G-P(sol) polarization free energy of solvation -115.167 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 262.238 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.488 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -113.679 kcal (6) G-S(sol) free energy of system = (1) + (5) 263.726 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010106968.mol2 36 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 0.0149 N 1.469057 1 0.000000 0 0.000000 0 1 0 0 -0.5545 C 1.468965 1 110.998136 1 0.000000 0 2 1 0 0.1615 C 1.506937 1 109.473301 1 -66.045607 1 3 2 1 0.1844 N 1.298858 1 125.348973 1 90.280351 1 4 3 2 -0.4727 C 1.361838 1 108.459172 1 180.025623 1 5 4 3 -0.1155 C 1.470125 1 126.482023 1 180.025623 1 6 5 4 0.5425 O 1.223727 1 119.997010 1 0.025623 1 7 6 5 -0.7128 O 1.223674 1 120.003963 1 179.974377 1 7 6 5 -0.7160 C 1.363305 1 107.042466 1 0.025623 1 6 5 4 -0.0132 O 1.340784 1 125.351351 1 -90.022376 1 4 3 2 -0.1946 C 1.469054 1 110.999946 1 123.954557 1 2 1 3 0.0903 C 1.506951 1 109.469440 1 66.044574 1 12 2 1 -0.0167 C 1.382107 1 120.004632 1 -89.727175 1 13 12 2 -0.0796 C 1.382531 1 120.004795 1 180.025623 1 14 13 12 -0.0332 C 1.382219 1 119.995204 1 -0.027050 1 15 14 13 -0.1136 C 1.382501 1 120.004141 1 -0.025623 1 16 15 14 0.3191 Xx 1.809967 1 120.002053 1 179.974377 1 17 16 15 F 7.257833 1 112.905669 1 -167.052515 1 2 1 3 -0.2237 F 1.610006 1 89.998599 1 -45.000490 1 18 17 16 -0.1550 F 1.610017 1 90.003593 1 135.002286 1 18 17 16 -0.1649 F 1.609942 1 90.001948 1 44.999785 1 18 17 16 -0.1652 F 1.610042 1 89.999850 1 -134.997162 1 18 17 16 -0.1584 C 1.382135 1 119.996381 1 -0.184899 1 17 16 15 -0.1033 H 1.089918 1 109.474586 1 59.997436 1 1 2 3 0.0282 H 1.090045 1 109.470400 1 179.974377 1 1 2 3 0.0949 H 1.090003 1 109.470330 1 -60.001533 1 1 2 3 0.0574 H 1.090091 1 109.472958 1 53.953653 1 3 2 1 0.1022 H 1.090021 1 109.470547 1 173.950639 1 3 2 1 0.1411 H 1.079992 1 126.542669 1 179.974377 1 10 6 5 0.2426 H 1.090018 1 109.467834 1 -173.953137 1 12 2 1 0.1196 H 1.090054 1 109.466762 1 -53.952724 1 12 2 1 0.1111 H 1.080049 1 119.994397 1 -0.025623 1 14 13 12 0.2047 H 1.079965 1 120.004441 1 179.974377 1 15 14 13 0.2247 H 1.080011 1 119.995521 1 179.974377 1 16 15 14 0.1829 H 1.080101 1 119.999889 1 179.974377 1 24 17 16 0.1707 0 0.000000 0 0.000000 0 0.000000 0 0 0 0