Wall clock time and date at job start Mon Jan 13 2020 22:40:55 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 REAL300009850838.mol2 44 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 21 N O 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = -53.902377 kcal Electronic energy + Delta-G solvation = -27836.227735 eV Core-core repulsion = 23694.782830 eV Total energy + Delta-G solvation = -4141.444905 eV Dipole moment from CM2 point charges = 20.02283 debye Charge on system = -1 No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.165 amu Computer time = 1.02 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 -0.12 -2.28 6.73 37.16 0.25 -2.03 16 2 C -0.11 -2.54 0.82 -156.81 -0.13 -2.67 16 3 C -0.12 -2.19 8.27 37.16 0.31 -1.88 16 4 C 0.51 15.31 6.80 36.01 0.24 15.55 16 5 O -0.69 -23.15 17.07 -20.23 -0.35 -23.50 16 6 O -0.68 -22.46 15.44 -20.23 -0.31 -22.77 16 7 C 0.00 0.00 4.67 -104.53 -0.49 -0.49 16 8 C -0.08 -1.57 7.91 -39.64 -0.31 -1.88 16 9 C -0.07 -1.11 9.65 -39.19 -0.38 -1.48 16 10 C -0.16 -2.27 5.09 -104.97 -0.53 -2.81 16 11 C 0.58 7.45 7.31 -12.33 -0.09 7.36 16 12 O -0.51 -8.63 16.36 5.31 0.09 -8.55 16 13 N -0.60 -5.06 2.97 -173.88 -0.52 -5.58 16 14 C 0.08 0.35 4.92 -3.71 -0.02 0.34 16 15 C -0.11 -0.28 6.08 -26.61 -0.16 -0.45 16 16 C -0.17 -0.78 5.10 -26.69 -0.14 -0.91 16 17 C 0.38 2.97 6.08 -26.61 -0.16 2.81 16 18 O -0.71 -12.00 17.05 -57.73 -0.98 -12.99 16 19 O -0.73 -11.74 16.89 -57.73 -0.97 -12.71 16 20 C 0.07 0.59 5.56 -3.71 -0.02 0.57 16 21 C -0.10 -1.26 7.40 -39.18 -0.29 -1.55 16 22 C -0.14 -2.12 8.96 -39.64 -0.36 -2.47 16 23 H 0.04 0.60 7.50 -51.93 -0.39 0.21 16 24 H 0.06 1.29 7.85 -51.93 -0.41 0.88 16 25 H 0.05 0.97 7.50 -51.93 -0.39 0.58 16 26 H 0.05 1.02 7.38 -51.93 -0.38 0.64 16 27 H 0.06 1.11 8.14 -51.93 -0.42 0.69 16 28 H 0.04 0.69 8.14 -51.93 -0.42 0.26 16 29 H 0.14 2.90 6.75 -52.49 -0.35 2.55 16 30 H 0.13 1.90 8.06 -52.48 -0.42 1.48 16 31 H 0.13 0.70 4.80 -51.93 -0.25 0.45 16 32 H 0.09 0.26 8.13 -51.93 -0.42 -0.16 16 33 H 0.12 0.04 8.14 -51.93 -0.42 -0.38 16 34 H 0.09 0.20 8.14 -51.93 -0.42 -0.22 16 35 H 0.11 0.48 8.14 -51.93 -0.42 0.06 16 36 H 0.12 0.61 7.88 -51.93 -0.41 0.20 16 37 H 0.15 0.81 8.14 -51.93 -0.42 0.39 16 38 H 0.33 4.83 8.90 45.56 0.41 5.24 16 39 H 0.32 4.66 8.90 45.56 0.41 5.06 16 40 H 0.13 1.54 6.97 -51.93 -0.36 1.18 16 41 H 0.11 0.86 8.14 -51.93 -0.42 0.44 16 42 H 0.12 1.12 6.70 -52.48 -0.35 0.76 16 43 H 0.13 1.79 5.87 -52.49 -0.31 1.48 16 LS Contribution 347.30 15.07 5.23 5.23 Total: -1.00 -44.38 347.30 -6.68 -51.07 The number of atoms in the molecule is 43 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 -2.836 kcal (2) G-P(sol) polarization free energy of solvation -44.381 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -47.218 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.685 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.066 kcal (6) G-S(sol) free energy of system = (1) + (5) -53.902 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 REAL300009850838.mol2 44 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1182 C 1.530001 1 0.000000 0 0.000000 0 1 0 0 -0.1149 C 1.529959 1 109.476004 1 0.000000 0 2 1 0 -0.1157 C 1.506998 1 109.472924 1 -120.001536 1 2 1 3 0.5072 O 1.219232 1 120.000065 1 29.997952 1 4 2 1 -0.6879 O 1.219255 1 119.999872 1 -149.993288 1 4 2 1 -0.6845 C 1.506994 1 109.469907 1 119.999236 1 2 1 3 -0.0002 C 1.383604 1 119.854125 1 179.974377 1 7 2 1 -0.0817 C 1.379609 1 120.143963 1 180.025623 1 8 7 2 -0.0678 C 1.395668 1 119.854848 1 -0.025623 1 9 8 7 -0.1617 C 1.478498 1 120.150041 1 179.974377 1 10 9 8 0.5759 O 1.215582 1 119.992638 1 -41.061540 1 11 10 9 -0.5132 N 1.347700 1 120.004589 1 138.932307 1 11 10 9 -0.6041 C 1.469257 1 120.631592 1 -5.809518 1 13 11 10 0.0753 C 1.531926 1 108.774766 1 -126.413208 1 14 13 11 -0.1148 C 1.530420 1 109.314322 1 -54.638576 1 15 14 13 -0.1693 C 1.530413 1 109.531308 1 61.368060 1 16 15 14 0.3831 Xx 1.570053 1 109.495168 1 178.681868 1 17 16 15 O 1.419991 1 120.001223 1 149.998167 1 18 17 16 -0.7117 O 1.420003 1 119.999113 1 -29.998796 1 18 17 16 -0.7341 C 1.469284 1 120.626711 1 174.170051 1 13 11 10 0.0680 C 1.395825 1 119.711666 1 0.242860 1 10 9 8 -0.0994 C 1.379536 1 119.851711 1 -0.474933 1 22 10 9 -0.1369 H 1.089980 1 109.467225 1 -59.993059 1 1 2 3 0.0396 H 1.089988 1 109.468026 1 59.997720 1 1 2 3 0.0625 H 1.089918 1 109.470199 1 180.025623 1 1 2 3 0.0488 H 1.090019 1 109.479031 1 179.974377 1 3 2 1 0.0530 H 1.089988 1 109.472288 1 -60.000330 1 3 2 1 0.0569 H 1.090000 1 109.474345 1 59.993766 1 3 2 1 0.0442 H 1.079985 1 119.927102 1 0.027405 1 8 7 2 0.1385 H 1.080058 1 120.073492 1 179.974377 1 9 8 7 0.1252 H 1.089965 1 109.585941 1 -6.625161 1 14 13 11 0.1263 H 1.089981 1 109.585462 1 113.656517 1 14 13 11 0.0885 H 1.089992 1 109.492282 1 -174.588074 1 15 14 13 0.1201 H 1.089995 1 109.496580 1 65.320334 1 15 14 13 0.0871 H 1.089930 1 109.463162 1 -58.649981 1 16 15 14 0.1085 H 1.089982 1 109.459001 1 -178.613927 1 16 15 14 0.1166 H 1.089983 1 109.500473 1 58.620138 1 17 16 15 0.1464 H 0.966955 1 113.998033 1 179.974377 1 19 18 17 0.3267 H 0.967024 1 113.997827 1 179.974377 1 20 18 17 0.3234 H 1.089982 1 109.590214 1 6.626283 1 21 13 11 0.1332 H 1.090068 1 109.585174 1 -113.804004 1 21 13 11 0.1075 H 1.080067 1 120.072498 1 179.727848 1 22 10 9 0.1232 H 1.079936 1 119.930478 1 -179.766978 1 23 22 10 0.1304 0 0.000000 0 0.000000 0 0.000000 0 0 0 0