Wall clock time and date at job start Mon Jan 13 2020 20:39:52 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008312808.mol2 37 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 11 H 13 N O 5 F 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 151.523437 kcal Electronic energy + Delta-G solvation = -34436.929744 eV Core-core repulsion = 28444.609300 eV Total energy + Delta-G solvation = -5992.320445 eV Dipole moment from CM2 point charges = 62.82716 debye Charge on system = -1 No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 28.48 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 -0.16 1.59 10.28 71.98 0.74 2.33 16 2 C 0.05 -0.82 6.66 71.98 0.48 -0.34 16 3 O -0.39 7.20 9.48 -148.98 -1.41 5.79 16 4 C 0.03 -0.79 5.72 71.98 0.41 -0.37 16 5 C 0.25 -5.45 3.04 44.24 0.13 -5.32 16 6 N -0.89 17.14 5.13 -172.52 -0.89 16.25 16 7 S 2.70 -15.29 5.65 -56.49 -0.32 -15.61 16 8 O -0.89 -0.42 17.28 -128.00 -2.21 -2.63 16 9 O -0.89 2.24 17.05 -128.00 -2.18 0.06 16 10 C -0.71 -6.61 5.82 22.27 0.13 -6.48 16 11 C 0.04 0.67 8.89 22.27 0.20 0.87 16 12 C -0.17 -8.05 8.62 22.27 0.19 -7.85 16 13 C 0.49 32.58 4.82 22.27 0.11 32.69 16 14 F -0.34 -39.89 16.66 44.97 0.75 -39.14 16 15 F -0.57 -58.23 15.30 44.97 0.69 -57.55 16 16 F -0.60 -63.54 15.32 44.97 0.69 -62.85 16 17 F -0.60 -65.01 15.31 44.97 0.69 -64.32 16 18 F -0.56 -56.61 15.31 44.97 0.69 -55.93 16 19 C -0.18 -8.94 8.62 22.27 0.19 -8.74 16 20 C 0.06 1.14 9.52 22.27 0.21 1.35 16 21 C 0.53 -8.13 6.77 71.24 0.48 -7.64 16 22 O -0.25 2.65 18.00 19.06 0.34 3.00 16 23 O -0.24 2.57 17.51 19.37 0.34 2.90 16 24 H 0.08 -0.71 8.14 -2.39 -0.02 -0.73 16 25 H 0.06 -0.46 8.14 -2.39 -0.02 -0.48 16 26 H 0.06 -0.58 8.14 -2.39 -0.02 -0.60 16 27 H 0.08 -1.29 8.14 -2.39 -0.02 -1.31 16 28 H 0.09 -1.42 8.14 -2.39 -0.02 -1.44 16 29 H 0.17 -4.98 8.14 -2.39 -0.02 -5.00 16 30 H 0.23 -6.70 8.14 -2.39 -0.02 -6.72 16 31 H 0.29 -8.67 7.21 -2.39 -0.02 -8.68 16 32 H 0.48 -12.41 8.58 -96.75 -0.83 -13.24 16 33 H 0.24 -0.22 7.62 -2.91 -0.02 -0.24 16 34 H 0.14 7.54 7.40 -2.91 -0.02 7.51 16 35 H 0.13 7.58 7.40 -2.91 -0.02 7.56 16 36 H 0.23 1.58 7.62 -2.91 -0.02 1.56 16 Total: -1.00 -290.71 349.58 -0.62 -291.33 The number of atoms in the molecule is 36 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 442.851 kcal (2) G-P(sol) polarization free energy of solvation -290.711 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 152.140 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.617 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -291.328 kcal (6) G-S(sol) free energy of system = (1) + (5) 151.523 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008312808.mol2 37 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1630 C 1.530064 1 0.000000 0 0.000000 0 1 0 0 0.0549 O 1.429059 1 109.467482 1 0.000000 0 2 1 0 -0.3902 C 1.428978 1 113.998206 1 179.974377 1 3 2 1 0.0317 C 1.529993 1 109.471772 1 180.025623 1 4 3 2 0.2473 N 1.465030 1 109.468294 1 -65.001631 1 5 4 3 -0.8868 S 1.656010 1 120.000889 1 -145.001957 1 6 5 4 2.7048 O 1.420949 1 106.402765 1 178.545283 1 7 6 5 -0.8862 O 1.421020 1 106.400859 1 -48.535342 1 7 6 5 -0.8948 C 1.761948 1 107.215572 1 65.002582 1 7 6 5 -0.7140 C 1.382402 1 120.002655 1 -89.726337 1 10 7 6 0.0411 C 1.382353 1 119.998152 1 180.025623 1 11 10 7 -0.1747 C 1.382299 1 120.002326 1 -0.025623 1 12 11 10 0.4914 Xx 1.810007 1 119.999293 1 179.974377 1 13 12 11 F 8.787688 1 144.089156 1 53.411108 1 4 1 2 -0.3388 F 1.609974 1 89.999605 1 135.002405 1 14 13 12 -0.5654 F 1.610025 1 90.003460 1 -44.997441 1 14 13 12 -0.5972 F 1.609952 1 90.003269 1 -134.997640 1 14 13 12 -0.6041 F 1.610091 1 90.000388 1 45.001974 1 14 13 12 -0.5580 C 1.382361 1 120.000521 1 -0.041595 1 13 12 11 -0.1826 C 1.382266 1 119.999676 1 -0.141774 1 20 13 12 0.0562 C 1.507014 1 109.470863 1 55.000286 1 5 4 3 0.5335 O 1.219173 1 119.997784 1 89.999608 1 22 5 4 -0.2469 O 1.219223 1 119.997524 1 -89.997939 1 22 5 4 -0.2374 H 1.090012 1 109.470024 1 179.974377 1 1 2 3 0.0797 H 1.089931 1 109.469551 1 -60.000068 1 1 2 3 0.0575 H 1.090003 1 109.470499 1 59.998221 1 1 2 3 0.0649 H 1.090003 1 109.470499 1 120.001779 1 2 1 3 0.0796 H 1.090012 1 109.468015 1 -119.997099 1 2 1 3 0.0864 H 1.090021 1 109.473668 1 -59.992845 1 4 3 2 0.1694 H 1.089997 1 109.468415 1 59.999114 1 4 3 2 0.2278 H 1.089992 1 109.470080 1 175.001009 1 5 4 3 0.2934 H 0.969972 1 120.000634 1 35.004940 1 6 5 4 0.4832 H 1.079927 1 119.998564 1 -0.025623 1 11 10 7 0.2431 H 1.080043 1 119.995365 1 179.974377 1 12 11 10 0.1387 H 1.079950 1 119.999221 1 180.025623 1 20 13 12 0.1290 H 1.080061 1 120.003206 1 180.025623 1 21 20 13 0.2264 0 0.000000 0 0.000000 0 0.000000 0 0 0 0