Wall clock time and date at job start Mon Jan 20 2020 12:31:01 CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL250004997637.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 12 H 17 N 3 O 3 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 110.205661 kcal Electronic energy + Delta-G solvation = -19263.040334 eV Core-core repulsion = 15724.376495 eV Total energy + Delta-G solvation = -3538.663838 eV Dipole moment from CM2 point charges = 107.99202 debye No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 283.113 amu Computer time = 0.56 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 N -0.50 -10.29 18.54 20.00 0.37 -9.92 16 2 C 0.23 2.92 15.43 89.44 1.38 4.30 16 3 C 0.00 0.01 5.70 28.79 0.16 0.17 16 4 C -0.13 -2.31 5.18 30.59 0.16 -2.15 16 5 C -0.53 -12.94 6.18 71.98 0.44 -12.50 16 6 S 2.49 140.84 4.78 -56.49 -0.27 140.57 16 7 O -1.08 -70.67 17.78 -124.95 -2.22 -72.89 16 8 O -1.08 -70.83 17.78 -124.94 -2.22 -73.05 16 9 N -1.12 -76.44 10.95 -179.05 -1.96 -78.40 16 10 C 0.59 49.66 7.51 85.49 0.64 50.31 16 11 O -0.72 -65.25 16.56 4.71 0.08 -65.17 16 12 C -0.63 -52.39 13.72 30.01 0.41 -51.98 16 13 C -0.34 -25.18 24.43 74.31 1.82 -23.36 16 14 C 0.39 -29.68 11.25 30.69 0.35 -29.34 16 15 C -0.23 18.21 6.04 30.70 0.19 18.40 16 16 C 0.04 -3.54 6.28 86.39 0.54 -3.00 16 17 N -0.51 47.37 2.15 -514.08 -1.10 46.27 16 18 H 0.45 -42.22 8.60 -89.69 -0.77 -43.00 16 19 H 0.47 -45.17 8.79 -89.70 -0.79 -45.96 16 20 C 0.04 -3.56 6.28 86.33 0.54 -3.01 16 21 C -0.23 18.23 6.02 30.65 0.18 18.42 16 22 H 0.16 -0.76 8.14 -2.38 -0.02 -0.77 16 23 H 0.16 -0.78 8.14 -2.39 -0.02 -0.80 16 24 H 0.07 1.55 8.14 -2.39 -0.02 1.54 16 25 H 0.07 1.55 8.14 -2.39 -0.02 1.53 16 26 H 0.17 2.80 8.14 -2.39 -0.02 2.79 16 27 H 0.17 2.78 8.14 -2.39 -0.02 2.76 16 28 H 0.25 -20.95 8.14 -2.39 -0.02 -20.97 16 29 H 0.15 -11.23 8.14 -2.38 -0.02 -11.25 16 30 H 0.15 -11.30 8.14 -2.39 -0.02 -11.32 16 31 H 0.19 -16.28 8.14 -2.38 -0.02 -16.30 16 32 H 0.18 -16.65 8.09 -2.39 -0.02 -16.66 16 33 H 0.19 -16.06 8.14 -2.39 -0.02 -16.08 16 34 H 0.18 -16.61 8.09 -2.38 -0.02 -16.63 16 35 H 0.15 -11.17 8.14 -2.39 -0.02 -11.19 16 36 H 0.15 -10.97 8.14 -2.39 -0.02 -10.99 16 Total: 0.00 -357.26 341.97 -2.36 -359.63 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 469.833 kcal (2) G-P(sol) polarization free energy of solvation -357.263 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 112.569 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.364 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -359.627 kcal (6) G-S(sol) free energy of system = (1) + (5) 110.206 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL250004997637.mol2 36 N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5040 C 1.136025 1 0.000000 0 0.000000 0 1 0 0 0.2337 C 1.471924 1 179.974377 1 0.000000 0 2 1 0 0.0021 C 1.530025 1 109.474734 1 -108.390827 1 3 2 1 -0.1250 C 1.529897 1 109.474368 1 180.025623 1 4 3 2 -0.5251 S 1.814026 1 109.470989 1 180.025623 1 5 4 3 2.4867 O 1.420996 1 110.539584 1 68.377992 1 6 5 4 -1.0784 O 1.420964 1 110.546152 1 -68.373991 1 6 5 4 -1.0786 N 1.656037 1 104.447517 1 179.974377 1 6 5 4 -1.1194 C 1.347828 1 119.998423 1 179.974377 1 9 6 5 0.5909 O 1.216155 1 119.995047 1 0.025623 1 10 9 6 -0.7155 C 1.431989 1 119.997533 1 180.025623 1 10 9 6 -0.6339 C 9.926827 1 156.973575 1 -108.376328 1 2 1 3 -0.3414 C 9.872009 1 157.647570 1 71.611610 1 3 1 2 0.3852 C 1.531413 1 109.533064 1 143.933806 1 14 13 12 -0.2306 C 1.531882 1 109.162787 1 176.819311 1 15 14 13 0.0401 N 1.467818 1 109.663769 1 -59.922597 1 16 15 14 -0.5099 H 1.009049 1 109.411398 1 -56.964866 1 17 16 15 0.4512 H 1.008985 1 109.351276 1 -176.777984 1 17 16 15 0.4716 C 1.467769 1 109.832597 1 63.144568 1 17 16 15 0.0404 C 1.530228 1 109.624812 1 -63.138986 1 20 17 16 -0.2324 H 1.090092 1 109.469944 1 131.612189 1 3 2 1 0.1592 H 1.090005 1 109.477724 1 11.612820 1 3 2 1 0.1596 H 1.090011 1 109.469180 1 59.998774 1 4 3 2 0.0721 H 1.090005 1 109.469189 1 -59.991127 1 4 3 2 0.0717 H 1.090011 1 109.473948 1 59.998901 1 5 4 3 0.1724 H 1.090005 1 109.475627 1 -59.997862 1 5 4 3 0.1728 H 1.090017 1 109.536159 1 23.774467 1 14 13 12 0.2471 H 1.090043 1 109.507334 1 -63.174192 1 15 14 13 0.1539 H 1.089971 1 109.507336 1 56.959189 1 15 14 13 0.1470 H 1.090045 1 109.424224 1 180.025623 1 16 15 14 0.1875 H 1.089928 1 109.408708 1 60.129457 1 16 15 14 0.1818 H 1.089995 1 109.447736 1 176.813670 1 20 17 16 0.1863 H 1.090065 1 109.422876 1 56.890694 1 20 17 16 0.1821 H 1.089994 1 109.505669 1 -59.969254 1 21 20 17 0.1465 H 1.089972 1 109.505939 1 179.900604 1 21 20 17 0.1523 0 0.000000 0 0.000000 0 0.000000 0 0 0 0