Wall clock time and date at job start Mon Jan 13 2020 20:24:49 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300008266671.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 12 H 13 N O 4 F 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 239.804457 kcal Electronic energy + Delta-G solvation = -35310.561302 eV Core-core repulsion = 29512.525061 eV Total energy + Delta-G solvation = -5798.036241 eV Dipole moment from CM2 point charges = 9.68773 debye Charge on system = -1 No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 9.42 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 -0.10 -1.83 8.28 37.16 0.31 -1.52 16 2 C -0.12 -2.15 6.33 -90.62 -0.57 -2.73 16 3 C -0.15 -2.50 5.52 -90.62 -0.50 -3.00 16 4 H 0.12 1.96 6.32 -51.93 -0.33 1.63 16 5 C -0.13 -2.18 8.56 37.16 0.32 -1.86 16 6 C 0.02 0.45 2.71 -132.97 -0.36 0.09 16 7 N -1.06 -18.33 5.76 -0.40 0.00 -18.33 16 8 S 2.70 44.26 5.73 -107.50 -0.62 43.65 16 9 O -0.96 -17.04 17.28 -57.17 -0.99 -18.03 16 10 O -0.94 -15.40 14.63 -57.17 -0.84 -16.23 16 11 C -0.60 -9.73 4.21 -39.59 -0.17 -9.89 16 12 C 0.03 0.45 8.58 -39.58 -0.34 0.11 16 13 C -0.08 -0.94 10.05 -39.58 -0.40 -1.33 16 14 C -0.05 -0.69 8.62 -39.58 -0.34 -1.04 16 15 C 0.31 5.31 4.82 -39.59 -0.19 5.12 16 16 F -0.13 -2.84 16.66 2.25 0.04 -2.80 16 17 F -0.08 -1.48 15.32 2.25 0.03 -1.44 16 18 F -0.17 -4.00 15.30 2.25 0.03 -3.97 16 19 F -0.10 -1.90 15.31 2.25 0.03 -1.87 16 20 F -0.30 -6.66 15.32 2.25 0.03 -6.62 16 21 C 0.02 0.30 8.09 -39.58 -0.32 -0.02 16 22 C 0.52 13.08 6.72 36.01 0.24 13.32 16 23 O -0.67 -18.32 12.66 -20.23 -0.26 -18.58 16 24 O -0.68 -17.88 15.01 -20.23 -0.30 -18.19 16 25 H 0.08 1.48 5.07 -51.93 -0.26 1.22 16 26 H 0.03 0.47 8.14 -51.93 -0.42 0.04 16 27 H 0.06 1.32 7.37 -51.93 -0.38 0.94 16 28 H 0.10 1.47 8.14 -51.93 -0.42 1.05 16 29 H 0.09 1.77 4.79 -51.93 -0.25 1.52 16 30 H 0.05 0.69 8.14 -51.92 -0.42 0.26 16 31 H 0.06 0.82 8.14 -51.93 -0.42 0.39 16 32 H 0.42 6.38 8.96 -34.47 -0.31 6.07 16 33 H 0.17 1.96 7.62 -52.49 -0.40 1.56 16 34 H 0.18 1.13 8.06 -52.48 -0.42 0.71 16 35 H 0.18 1.73 7.40 -52.49 -0.39 1.34 16 36 H 0.18 3.24 6.96 -52.49 -0.37 2.88 16 LS Contribution 326.61 15.07 4.92 4.92 Total: -1.00 -35.60 326.61 -5.03 -40.62 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 280.427 kcal (2) G-P(sol) polarization free energy of solvation -35.595 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 244.832 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.028 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.623 kcal (6) G-S(sol) free energy of system = (1) + (5) 239.804 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300008266671.mol2 37 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1010 C 1.530063 1 0.000000 0 0.000000 0 1 0 0 -0.1220 C 1.530033 1 117.497878 1 0.000000 0 2 1 0 -0.1450 H 1.089939 1 117.498497 1 -145.021440 1 3 2 1 0.1208 C 1.529958 1 117.498675 1 -0.025623 1 3 2 1 -0.1348 C 1.529945 1 117.498116 1 68.620783 1 2 1 3 0.0227 N 1.465000 1 117.500018 1 145.019287 1 6 2 1 -1.0568 S 1.656037 1 120.002585 1 123.015615 1 7 6 2 2.7030 O 1.421006 1 106.404672 1 177.029167 1 8 7 6 -0.9573 O 1.421018 1 106.401179 1 -50.047268 1 8 7 6 -0.9448 C 1.762051 1 107.211546 1 63.490587 1 8 7 6 -0.6010 C 1.382090 1 119.997716 1 -89.730292 1 11 8 7 0.0331 C 1.382574 1 119.996450 1 180.025623 1 12 11 8 -0.0846 C 1.382139 1 120.003399 1 -0.025623 1 13 12 11 -0.0541 C 1.382530 1 119.996427 1 -0.025798 1 14 13 12 0.3107 Xx 1.810072 1 119.998617 1 179.974377 1 15 14 13 F 9.664316 1 114.451136 1 80.728860 1 2 1 3 -0.1254 F 1.610030 1 89.998164 1 -44.997731 1 16 15 14 -0.0818 F 1.610013 1 89.999187 1 135.004567 1 16 15 14 -0.1727 F 1.610003 1 89.998579 1 45.002914 1 16 15 14 -0.0963 F 1.610067 1 89.998772 1 -134.996480 1 16 15 14 -0.2977 C 1.382109 1 120.002007 1 -0.178842 1 15 14 13 0.0172 C 1.507023 1 117.501289 1 0.025623 1 6 2 1 0.5241 O 1.219295 1 119.997610 1 -7.461425 1 23 6 2 -0.6658 O 1.219217 1 120.004426 1 172.542547 1 23 6 2 -0.6792 H 1.089997 1 109.468146 1 -7.166702 1 1 2 3 0.0762 H 1.090018 1 109.467183 1 112.827906 1 1 2 3 0.0307 H 1.089932 1 109.469913 1 -127.165019 1 1 2 3 0.0643 H 1.090054 1 115.548940 1 -145.704471 1 2 1 3 0.0957 H 1.090037 1 109.475380 1 53.286245 1 5 3 2 0.0900 H 1.090072 1 109.474758 1 173.287785 1 5 3 2 0.0492 H 1.090040 1 109.468602 1 -66.716364 1 5 3 2 0.0570 H 0.970028 1 120.000504 1 -56.972473 1 7 6 2 0.4175 H 1.079993 1 120.003601 1 -0.025623 1 12 11 8 0.1693 H 1.080093 1 120.002229 1 179.974377 1 13 12 11 0.1785 H 1.080008 1 120.004114 1 179.974377 1 14 13 12 0.1764 H 1.080007 1 120.000471 1 180.025623 1 22 15 14 0.1836 0 0.000000 0 0.000000 0 0.000000 0 0 0 0