Wall clock time and date at job start Wed Jan 15 2020 13:10:57 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 REAL300032071859.mol2 45 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 18 N 4 O 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 73.208904 kcal Electronic energy + Delta-G solvation = -33316.335577 eV Core-core repulsion = 28404.834963 eV Total energy + Delta-G solvation = -4911.500614 eV Dipole moment from CM2 point charges = 32.65969 debye Charge on system = -1 No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.123 amu Computer time = 17.24 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 -0.17 -0.96 10.24 37.15 0.38 -0.58 16 2 C 0.10 0.78 5.93 -4.05 -0.02 0.75 16 3 N -0.61 -7.10 2.47 -173.69 -0.43 -7.53 16 4 C 0.11 1.35 5.52 -4.04 -0.02 1.33 16 5 C 0.11 1.78 6.00 -4.04 -0.02 1.76 16 6 N -0.72 -13.40 5.55 -61.36 -0.34 -13.74 16 7 C 0.60 14.65 7.81 -12.48 -0.10 14.55 16 8 O -0.50 -14.16 15.72 -13.00 -0.20 -14.37 16 9 C -0.03 -0.69 6.69 -83.91 -0.56 -1.25 16 10 N -0.50 -10.88 10.83 24.03 0.26 -10.62 16 11 S 0.45 9.19 24.20 -107.50 -2.60 6.58 16 12 N -0.58 -15.63 12.18 28.49 0.35 -15.28 16 13 C 0.38 11.16 8.19 -17.49 -0.14 11.02 16 14 O -0.60 -20.98 17.64 -37.36 -0.66 -21.63 16 15 C 0.52 7.35 7.55 -10.99 -0.08 7.27 16 16 O -0.52 -9.83 15.00 -8.78 -0.13 -9.96 16 17 C -0.15 -1.66 3.94 -27.88 -0.11 -1.77 16 18 C 0.14 1.78 3.12 -27.97 -0.09 1.69 16 19 O -0.41 -7.95 13.93 -63.50 -0.88 -8.83 16 20 O -0.63 -12.62 18.54 -56.57 -1.05 -13.67 16 21 C 0.24 2.72 10.28 -38.81 -0.40 2.32 16 22 C -0.13 -0.91 10.09 -39.33 -0.40 -1.31 16 23 C -0.09 -0.32 10.04 -39.59 -0.40 -0.72 16 24 C -0.11 -0.35 10.04 -39.48 -0.40 -0.74 16 25 C -0.10 -0.48 10.04 -39.63 -0.40 -0.88 16 26 C -0.08 -0.77 5.56 -104.36 -0.58 -1.35 16 27 H 0.06 0.38 8.14 -51.93 -0.42 -0.05 16 28 H 0.07 0.28 8.14 -51.93 -0.42 -0.14 16 29 H 0.06 0.30 7.22 -51.93 -0.38 -0.07 16 30 H 0.08 0.61 8.07 -51.93 -0.42 0.19 16 31 H 0.08 0.53 6.44 -51.93 -0.33 0.20 16 32 H 0.08 0.80 8.07 -51.93 -0.42 0.38 16 33 H 0.09 1.24 7.42 -51.93 -0.39 0.86 16 34 H 0.07 1.42 8.14 -51.93 -0.42 1.00 16 35 H 0.07 1.07 8.14 -51.92 -0.42 0.64 16 36 H 0.40 6.48 7.96 -40.82 -0.32 6.15 16 37 H 0.10 1.04 7.40 -51.93 -0.38 0.65 16 38 H 0.09 0.61 7.19 -51.93 -0.37 0.24 16 39 H 0.09 1.16 7.95 -51.93 -0.41 0.75 16 40 H 0.34 6.35 9.30 45.56 0.42 6.78 16 41 H 0.16 1.02 8.06 -52.49 -0.42 0.60 16 42 H 0.16 0.09 8.06 -52.48 -0.42 -0.33 16 43 H 0.15 0.02 8.06 -52.48 -0.42 -0.41 16 44 H 0.15 0.33 8.06 -52.49 -0.42 -0.09 16 LS Contribution 398.94 15.07 6.01 6.01 Total: -1.00 -44.16 398.94 -9.41 -53.57 The number of atoms in the molecule is 44 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 126.780 kcal (2) G-P(sol) polarization free energy of solvation -44.161 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 82.619 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.410 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.571 kcal (6) G-S(sol) free energy of system = (1) + (5) 73.209 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 REAL300032071859.mol2 45 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1706 C 1.529919 1 0.000000 0 0.000000 0 1 0 0 0.1014 N 1.464955 1 109.475448 1 0.000000 0 2 1 0 -0.6144 C 1.465046 1 119.997539 1 -90.001724 1 3 2 1 0.1083 C 1.530018 1 109.472411 1 -90.004212 1 4 3 2 0.1082 N 1.464947 1 109.472786 1 180.025623 1 5 4 3 -0.7234 C 1.347752 1 120.000545 1 180.025623 1 6 5 4 0.6012 O 1.215879 1 120.001660 1 0.025623 1 7 6 5 -0.4975 C 1.475138 1 120.000209 1 180.025623 1 7 6 5 -0.0270 N 1.311802 1 122.577989 1 -0.291813 1 9 7 6 -0.5044 S 1.561949 1 108.931887 1 179.891248 1 10 9 7 0.4506 N 1.693365 1 97.402851 1 0.325132 1 11 10 9 -0.5816 C 1.309261 1 106.298113 1 -0.189761 1 12 11 10 0.3761 O 1.357856 1 123.738732 1 179.974377 1 13 12 11 -0.6034 C 1.347749 1 120.003814 1 89.995637 1 3 2 1 0.5188 O 1.212770 1 120.003406 1 180.025623 1 15 3 2 -0.5161 C 1.507012 1 119.996723 1 0.025623 1 15 3 2 -0.1545 C 1.530062 1 109.471236 1 180.025623 1 17 15 3 0.1351 O 1.426594 1 109.498036 1 -65.106292 1 18 17 15 -0.4101 Xx 1.421084 1 108.782945 1 -119.986383 1 19 18 17 O 1.419965 1 126.480189 1 180.025623 1 20 19 18 -0.6274 C 1.570299 1 107.039310 1 0.025623 1 20 19 18 0.2373 C 1.390950 1 132.970129 1 180.025623 1 22 20 19 -0.1256 C 1.380632 1 119.708174 1 179.974377 1 23 22 20 -0.0868 C 1.383917 1 120.060624 1 0.037691 1 24 23 22 -0.1115 C 1.383700 1 120.380008 1 -0.061715 1 25 24 23 -0.0993 C 1.379746 1 120.073839 1 0.046147 1 26 25 24 -0.0825 H 1.090057 1 109.470937 1 60.002566 1 1 2 3 0.0600 H 1.089953 1 109.475110 1 180.025623 1 1 2 3 0.0676 H 1.089969 1 109.476432 1 -59.993732 1 1 2 3 0.0561 H 1.090008 1 109.470500 1 -120.002037 1 2 1 3 0.0828 H 1.090057 1 109.470937 1 119.997434 1 2 1 3 0.0806 H 1.089957 1 109.469792 1 29.996378 1 4 3 2 0.0823 H 1.090045 1 109.467641 1 149.996859 1 4 3 2 0.0904 H 1.090002 1 109.469648 1 -59.996240 1 5 4 3 0.0717 H 1.090076 1 109.464778 1 60.000651 1 5 4 3 0.0658 H 0.970073 1 119.999466 1 0.025623 1 6 5 4 0.4037 H 1.089945 1 109.474964 1 59.995168 1 17 15 3 0.0988 H 1.090068 1 109.468820 1 -60.003562 1 17 15 3 0.0936 H 1.090044 1 109.496108 1 54.923406 1 18 17 15 0.0872 H 0.966955 1 114.001482 1 -0.029563 1 21 20 19 0.3431 H 1.079994 1 120.145616 1 -0.281152 1 23 22 20 0.1598 H 1.080058 1 119.972372 1 179.974377 1 24 23 22 0.1553 H 1.080041 1 119.813517 1 179.974377 1 25 24 23 0.1461 H 1.079974 1 119.962393 1 180.025623 1 26 25 24 0.1540 0 0.000000 0 0.000000 0 0.000000 0 0 0 0