Wall clock time and date at job start Mon Jan 13 2020 17:34:19 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674682.mol2 30 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 10 H 9 N O 3 F 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 232.508968 kcal Electronic energy + Delta-G solvation = -25483.838903 eV Core-core repulsion = 20315.243736 eV Total energy + Delta-G solvation = -5168.595167 eV Dipole moment from CM2 point charges = 62.39246 debye Charge on system = -1 No. of doubly occupied orbitals = 57 Molecular weight (most abundant/longest-lived isotopes) = 318.036 amu Computer time = 13.75 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 O -0.70 -2.69 16.76 19.05 0.32 -2.37 15 2 C 0.47 -2.58 8.07 71.24 0.58 -2.01 15 3 O -0.67 -8.82 18.00 19.05 0.34 -8.47 15 4 C -0.40 16.00 6.50 71.24 0.46 16.47 15 5 S 1.46 -68.16 20.01 -56.49 -1.13 -69.29 15 6 C -0.38 19.43 6.43 71.24 0.46 19.89 15 7 C 0.52 -12.28 7.69 87.66 0.67 -11.61 15 8 O -0.53 8.17 13.32 -3.04 -0.04 8.13 15 9 N -0.61 3.95 5.34 -303.51 -1.62 2.33 15 10 C 0.18 3.57 6.29 38.15 0.24 3.81 15 11 C -0.10 -1.70 8.70 22.39 0.19 -1.51 15 12 C -0.05 -1.50 10.04 22.25 0.22 -1.28 15 13 C -0.18 -10.29 8.62 22.29 0.19 -10.10 15 14 C 0.43 31.16 4.82 22.25 0.11 31.26 15 15 F -0.30 -35.71 16.66 44.97 0.75 -34.96 15 16 F -0.60 -66.83 15.31 44.97 0.69 -66.14 15 17 F -0.59 -62.78 15.30 44.97 0.69 -62.09 15 18 F -0.60 -67.59 15.31 44.97 0.69 -66.90 15 19 F -0.58 -62.08 15.32 44.97 0.69 -61.39 15 20 C -0.17 -8.33 8.54 22.39 0.19 -8.14 15 21 H 0.32 -16.56 8.14 -2.39 -0.02 -16.58 15 22 H 0.31 -15.39 8.14 -2.39 -0.02 -15.41 15 23 H 0.34 -22.16 8.14 -2.39 -0.02 -22.18 15 24 H 0.33 -19.76 8.14 -2.39 -0.02 -19.78 15 25 H 0.45 -5.99 8.82 -92.71 -0.82 -6.81 15 26 H 0.23 0.14 6.24 -2.91 -0.02 0.12 15 27 H 0.21 3.73 8.06 -2.91 -0.02 3.70 15 28 H 0.11 7.35 7.39 -2.91 -0.02 7.33 15 29 H 0.13 7.26 7.39 -2.91 -0.02 7.24 15 Total: -1.00 -390.45 297.49 3.71 -386.74 The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 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 619.250 kcal (2) G-P(sol) polarization free energy of solvation -390.454 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 228.795 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.714 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -386.741 kcal (6) G-S(sol) free energy of system = (1) + (5) 232.509 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674682.mol2 30 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6988 C 1.219205 1 0.000000 0 0.000000 0 1 0 0 0.4740 O 1.219227 1 119.997165 1 0.000000 0 2 1 0 -0.6699 C 1.506990 1 120.003987 1 179.726642 1 2 1 3 -0.3972 S 1.813959 1 109.472002 1 -0.025623 1 4 2 1 1.4554 C 1.813962 1 103.002128 1 179.974377 1 5 4 2 -0.3810 C 1.507052 1 109.471678 1 180.025623 1 6 5 4 0.5168 O 1.212841 1 120.000745 1 0.025623 1 7 6 5 -0.5314 N 1.347757 1 119.996892 1 180.025623 1 7 6 5 -0.6134 C 1.399243 1 119.994957 1 175.365790 1 9 7 6 0.1786 C 1.388434 1 120.074018 1 35.333727 1 10 9 7 -0.1043 C 1.381374 1 119.931463 1 180.025623 1 11 10 9 -0.0497 C 1.382614 1 120.069711 1 0.025623 1 12 11 10 -0.1762 C 1.383075 1 120.138241 1 -0.025623 1 13 12 11 0.4282 Xx 1.810015 1 119.963308 1 180.025623 1 14 13 12 F 8.965522 1 149.695371 1 144.534206 1 6 1 2 -0.2977 F 1.610077 1 89.996290 1 -44.997256 1 15 14 13 -0.5990 F 1.609942 1 90.002309 1 135.002932 1 15 14 13 -0.5884 F 1.610020 1 89.999962 1 44.997722 1 15 14 13 -0.6043 F 1.609988 1 90.001788 1 -134.996482 1 15 14 13 -0.5836 C 1.380905 1 120.070095 1 -0.315420 1 14 13 12 -0.1693 H 1.090006 1 109.469930 1 119.998702 1 4 2 1 0.3190 H 1.090027 1 109.472366 1 -120.003257 1 4 2 1 0.3079 H 1.089978 1 109.473029 1 -59.995679 1 6 5 4 0.3417 H 1.089996 1 109.469726 1 60.003305 1 6 5 4 0.3256 H 0.970006 1 120.002130 1 -4.643836 1 9 7 6 0.4453 H 1.080027 1 120.035285 1 -0.025623 1 11 10 9 0.2270 H 1.080033 1 119.964943 1 179.974377 1 12 11 10 0.2057 H 1.079971 1 119.933678 1 179.974377 1 13 12 11 0.1056 H 1.080004 1 120.034018 1 179.974377 1 21 14 13 0.1335 0 0.000000 0 0.000000 0 0.000000 0 0 0 0