Wall clock time and date at job start Mon Jan 13 2020 22:07:34 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 REAL300009850742.mol2 41 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 19 N O 7 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = -123.867781 kcal Electronic energy + Delta-G solvation = -29880.616748 eV Core-core repulsion = 25444.378059 eV Total energy + Delta-G solvation = -4436.238690 eV Dipole moment from CM2 point charges = 11.98725 debye Charge on system = -1 No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.120 amu Computer time = 3.47 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 -0.67 -20.02 15.60 -20.23 -0.32 -20.34 16 2 C 0.52 14.13 5.70 36.01 0.21 14.34 16 3 O -0.67 -20.46 17.76 -20.22 -0.36 -20.82 16 4 C -0.17 -3.40 0.42 -157.24 -0.07 -3.47 16 5 C 0.57 10.85 3.92 -10.98 -0.04 10.81 16 6 O -0.55 -10.76 13.60 5.55 0.08 -10.68 16 7 N -0.60 -9.12 2.75 -170.53 -0.47 -9.59 16 8 C 0.08 1.13 4.82 -3.07 -0.01 1.12 16 9 C -0.12 -1.23 5.66 -24.90 -0.14 -1.37 16 10 C -0.17 -1.53 3.05 -88.48 -0.27 -1.80 16 11 C 0.39 2.50 9.02 37.16 0.34 2.84 16 12 O -0.75 -13.07 17.78 -57.73 -1.03 -14.10 16 13 O -0.69 -11.36 15.26 -57.73 -0.88 -12.24 16 14 C 0.14 1.37 6.36 -2.53 -0.02 1.35 16 15 C -0.07 -1.25 4.23 -26.96 -0.11 -1.37 16 16 C -0.61 -9.57 5.98 37.14 0.22 -9.35 16 17 S 2.41 36.27 5.30 -107.50 -0.57 35.70 16 18 O -0.94 -16.67 17.94 -57.82 -1.04 -17.71 16 19 O -0.96 -16.20 18.10 -57.82 -1.05 -17.25 16 20 C -0.61 -8.02 5.55 37.18 0.21 -7.81 16 21 C -0.10 -1.68 3.85 -26.92 -0.10 -1.78 16 22 H 0.08 0.98 5.31 -51.93 -0.28 0.70 16 23 H 0.10 1.77 6.28 -51.93 -0.33 1.45 16 24 H 0.08 0.61 7.91 -51.93 -0.41 0.20 16 25 H 0.11 1.39 6.96 -51.93 -0.36 1.03 16 26 H 0.14 1.60 8.14 -51.93 -0.42 1.18 16 27 H 0.14 0.40 8.14 -51.93 -0.42 -0.02 16 28 H 0.14 0.29 7.97 -51.93 -0.41 -0.12 16 29 H 0.32 5.10 8.90 45.56 0.41 5.51 16 30 H 0.33 4.91 8.90 45.56 0.41 5.31 16 31 H 0.10 1.03 8.09 -51.93 -0.42 0.61 16 32 H 0.08 0.47 8.04 -51.93 -0.42 0.05 16 33 H 0.09 1.78 8.09 -51.93 -0.42 1.36 16 34 H 0.09 1.76 8.01 -51.92 -0.42 1.34 16 35 H 0.13 1.69 8.14 -51.93 -0.42 1.27 16 36 H 0.17 2.65 4.91 -51.97 -0.26 2.39 16 37 H 0.14 1.35 8.14 -51.93 -0.42 0.93 16 38 H 0.12 1.48 6.54 -51.93 -0.34 1.14 16 39 H 0.10 1.75 8.01 -51.93 -0.42 1.33 16 40 H 0.10 1.56 4.44 -51.93 -0.23 1.33 16 LS Contribution 323.60 15.07 4.88 4.88 Total: -1.00 -45.51 323.60 -6.14 -51.65 The number of atoms in the molecule is 40 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 -72.219 kcal (2) G-P(sol) polarization free energy of solvation -45.511 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -117.730 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.138 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.649 kcal (6) G-S(sol) free energy of system = (1) + (5) -123.868 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 REAL300009850742.mol2 41 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6728 C 1.219239 1 0.000000 0 0.000000 0 1 0 0 0.5188 O 1.219194 1 120.003074 1 0.000000 0 2 1 0 -0.6686 C 1.506993 1 119.997922 1 180.025623 1 2 1 3 -0.1655 C 1.507001 1 109.243456 1 -0.025623 1 4 2 1 0.5736 O 1.212852 1 119.998893 1 111.984154 1 5 4 2 -0.5464 N 1.347805 1 119.998436 1 -68.007335 1 5 4 2 -0.5993 C 1.470195 1 125.649840 1 -5.518611 1 7 5 4 0.0808 C 1.543181 1 107.270815 1 178.962352 1 8 7 5 -0.1156 C 1.551582 1 102.942920 1 -22.190496 1 9 8 7 -0.1671 C 1.529995 1 111.002341 1 153.577033 1 10 9 8 0.3945 Xx 1.570046 1 109.473057 1 72.799923 1 11 10 9 O 1.420027 1 119.998283 1 149.995952 1 12 11 10 -0.7457 O 1.419927 1 120.000871 1 -29.997528 1 12 11 10 -0.6939 C 1.474276 1 125.646725 1 174.507276 1 7 5 4 0.1368 C 1.525875 1 109.244186 1 119.440131 1 4 2 1 -0.0656 C 1.529686 1 110.027384 1 -169.709278 1 16 4 2 -0.6142 S 1.816686 1 108.974402 1 -63.679723 1 17 16 4 2.4075 O 1.421045 1 108.661028 1 -60.028921 1 18 17 16 -0.9399 O 1.420949 1 108.748772 1 168.659483 1 18 17 16 -0.9552 C 1.816669 1 101.307966 1 54.296955 1 18 17 16 -0.6112 C 1.525876 1 109.244201 1 -119.443788 1 4 2 1 -0.1003 H 1.089981 1 109.882983 1 -61.614741 1 8 7 5 0.0824 H 1.089973 1 109.878778 1 59.545820 1 8 7 5 0.0965 H 1.090019 1 110.718193 1 96.170381 1 9 8 7 0.0794 H 1.089999 1 110.722235 1 -140.557335 1 9 8 7 0.1069 H 1.089985 1 111.000106 1 -82.574300 1 10 9 8 0.1371 H 1.089992 1 109.472689 1 -167.198302 1 11 10 9 0.1426 H 1.090068 1 109.472241 1 -47.199188 1 11 10 9 0.1407 H 0.966964 1 113.999623 1 179.974377 1 13 12 11 0.3243 H 0.967032 1 114.000392 1 180.025623 1 14 12 11 0.3272 H 1.089969 1 110.367044 1 -37.052107 1 15 7 5 0.0991 H 1.090053 1 110.362560 1 85.267712 1 15 7 5 0.0763 H 1.090026 1 109.386769 1 -49.592911 1 16 4 2 0.0873 H 1.090076 1 109.386653 1 70.086361 1 16 4 2 0.0931 H 1.090003 1 109.559482 1 176.470642 1 17 16 4 0.1300 H 1.090001 1 109.562752 1 56.169417 1 17 16 4 0.1652 H 1.090008 1 109.549947 1 -174.153980 1 21 18 17 0.1364 H 1.089984 1 109.549296 1 65.557926 1 21 18 17 0.1241 H 1.090041 1 109.385679 1 -70.086566 1 22 4 2 0.1009 H 1.090018 1 109.386671 1 49.595210 1 22 4 2 0.0996 0 0.000000 0 0.000000 0 0.000000 0 0 0 0