Wall clock time and date at job start Fri Jan 17 2020 00:10:39 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 REAL300018435725.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 16 H 13 N O 4 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 91.100298 kcal Electronic energy + Delta-G solvation = -24027.671706 eV Core-core repulsion = 20125.831182 eV Total energy + Delta-G solvation = -3901.840524 eV Dipole moment from CM2 point charges = 27.96422 debye Charge on system = -1 No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.075 amu Computer time = 3.37 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 -0.66 -22.04 17.62 -20.65 -0.36 -22.40 16 2 C 0.54 16.61 8.02 34.08 0.27 16.88 16 3 O -0.67 -22.16 17.78 -20.66 -0.37 -22.53 16 4 C -0.19 -4.51 6.31 -37.74 -0.24 -4.75 16 5 C -0.11 -2.13 9.79 -40.31 -0.39 -2.53 16 6 C -0.03 -0.52 5.86 -107.14 -0.63 -1.15 16 7 C -0.10 -1.37 9.91 -38.56 -0.38 -1.75 16 8 C 0.22 2.61 6.63 -83.93 -0.56 2.05 16 9 N -0.63 -6.27 5.73 -59.93 -0.34 -6.61 16 10 C 0.15 1.23 4.72 -5.19 -0.02 1.20 16 11 C -0.13 -1.09 5.25 -104.29 -0.55 -1.64 16 12 C -0.07 -0.40 9.66 -39.63 -0.38 -0.78 16 13 C -0.14 -0.65 10.04 -39.48 -0.40 -1.04 16 14 C -0.08 -0.46 10.03 -39.63 -0.40 -0.86 16 15 C -0.13 -1.19 9.87 -39.25 -0.39 -1.58 16 16 C 0.17 2.06 8.94 -38.72 -0.35 1.72 16 17 O -0.66 -14.80 16.78 -57.73 -0.97 -15.77 16 18 O -0.66 -15.57 17.89 -57.73 -1.03 -16.60 16 19 C -0.17 -1.83 9.29 -39.43 -0.37 -2.20 16 20 C -0.02 -0.19 10.05 -39.31 -0.40 -0.58 16 21 C -0.21 -3.21 6.49 -38.27 -0.25 -3.46 16 22 S 0.25 4.56 23.02 -107.50 -2.47 2.09 16 23 H 0.15 3.09 7.96 -52.49 -0.42 2.68 16 24 H 0.14 1.60 8.06 -52.49 -0.42 1.18 16 25 H 0.41 3.94 8.47 -40.82 -0.35 3.59 16 26 H 0.11 1.15 4.72 -51.93 -0.25 0.91 16 27 H 0.09 0.44 7.74 -51.93 -0.40 0.04 16 28 H 0.14 0.39 8.00 -52.49 -0.42 -0.03 16 29 H 0.14 0.30 8.06 -52.49 -0.42 -0.13 16 30 H 0.14 0.42 8.06 -52.49 -0.42 0.00 16 31 H 0.15 1.30 8.06 -52.49 -0.42 0.87 16 32 H 0.28 4.90 6.79 45.56 0.31 5.21 16 33 H 0.29 5.32 8.83 45.56 0.40 5.72 16 34 H 0.14 1.06 6.71 -52.49 -0.35 0.71 16 35 H 0.14 1.21 8.06 -52.49 -0.42 0.79 16 LS Contribution 329.19 15.07 4.96 4.96 Total: -1.00 -46.19 329.19 -9.59 -55.78 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 146.884 kcal (2) G-P(sol) polarization free energy of solvation -46.190 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 100.694 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.594 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.784 kcal (6) G-S(sol) free energy of system = (1) + (5) 91.100 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 REAL300018435725.mol2 36 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6611 C 1.224305 1 0.000000 0 0.000000 0 1 0 0 0.5426 O 1.224317 1 120.002329 1 0.000000 0 2 1 0 -0.6711 C 1.465412 1 119.996161 1 179.974377 1 2 1 3 -0.1905 C 1.339482 1 124.676087 1 0.025623 1 4 2 1 -0.1051 C 1.403031 1 115.544022 1 179.974377 1 5 4 2 -0.0313 C 1.416209 1 128.715488 1 180.025623 1 6 5 4 -0.1016 C 1.374982 1 120.312600 1 180.025623 1 7 6 5 0.2227 N 1.399492 1 119.802522 1 -179.728476 1 8 7 6 -0.6300 C 1.465044 1 120.002557 1 179.728274 1 9 8 7 0.1479 C 1.506933 1 109.472370 1 180.025623 1 10 9 8 -0.1307 C 1.379553 1 120.062377 1 -105.318419 1 11 10 9 -0.0748 C 1.383950 1 120.123622 1 179.722630 1 12 11 10 -0.1383 C 1.383544 1 120.241511 1 0.553490 1 13 12 11 -0.0824 C 1.379975 1 120.121840 1 -0.275744 1 14 13 12 -0.1324 C 1.393690 1 119.875001 1 0.025623 1 15 14 13 0.1731 Xx 1.569997 1 120.116619 1 180.025623 1 16 15 14 O 1.420083 1 119.998158 1 -133.394807 1 17 16 15 -0.6607 O 1.420020 1 120.006184 1 46.601719 1 17 16 15 -0.6617 C 1.395488 1 120.396790 1 0.025623 1 8 7 6 -0.1711 C 1.373005 1 120.141085 1 -0.025623 1 20 8 7 -0.0157 C 1.398858 1 120.447195 1 0.025623 1 21 20 8 -0.2064 S 1.754752 1 124.670631 1 179.974377 1 4 2 1 0.2499 H 1.080021 1 122.226149 1 -0.025623 1 5 4 2 0.1547 H 1.079971 1 119.842580 1 0.025623 1 7 6 5 0.1385 H 0.970001 1 120.001622 1 -0.265097 1 9 8 7 0.4115 H 1.090042 1 109.466593 1 -59.995050 1 10 9 8 0.1116 H 1.089949 1 109.470733 1 60.001123 1 10 9 8 0.0905 H 1.079971 1 119.937167 1 -0.025623 1 12 11 10 0.1445 H 1.079957 1 119.876482 1 -179.721859 1 13 12 11 0.1378 H 1.079919 1 119.932912 1 179.748824 1 14 13 12 0.1431 H 1.079953 1 120.060711 1 179.974377 1 15 14 13 0.1487 H 0.966955 1 113.997231 1 5.563938 1 18 17 16 0.2834 H 0.966992 1 113.995302 1 0.025623 1 19 17 16 0.2890 H 1.079962 1 119.931295 1 179.974377 1 20 8 7 0.1382 H 1.079973 1 119.778120 1 180.025623 1 21 20 8 0.1372 0 0.000000 0 0.000000 0 0.000000 0 0 0 0