Wall clock time and date at job start Mon Jan 13 2020 22:33:04 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 REAL300009850817.mol2 46 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 17 H 21 N O 6 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = -20.818295 kcal Electronic energy + Delta-G solvation = -30715.088023 eV Core-core repulsion = 26128.169419 eV Total energy + Delta-G solvation = -4586.918604 eV Dipole moment from CM2 point charges = 31.13096 debye Charge on system = -1 No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 335.164 amu Computer time = 1.42 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 -0.69 -24.01 17.00 -20.80 -0.35 -24.36 16 2 C 0.50 16.26 7.79 31.74 0.25 16.50 16 3 O -0.69 -25.03 17.99 -20.80 -0.37 -25.41 16 4 C -0.13 -3.31 9.49 -39.41 -0.37 -3.69 16 5 C -0.12 -2.45 9.37 -39.17 -0.37 -2.81 16 6 C 0.06 1.09 6.77 -38.92 -0.26 0.83 16 7 C -0.20 -2.73 8.36 -38.89 -0.33 -3.06 16 8 C -0.23 -3.06 5.35 -104.96 -0.56 -3.63 16 9 C 0.60 7.47 7.60 -12.48 -0.09 7.37 16 10 O -0.54 -8.34 16.50 5.28 0.09 -8.25 16 11 N -0.60 -5.23 2.95 -174.19 -0.51 -5.74 16 12 C 0.09 0.63 5.63 -3.89 -0.02 0.61 16 13 C -0.11 -0.61 5.18 -26.91 -0.14 -0.75 16 14 C -0.07 -0.22 0.76 -154.33 -0.12 -0.34 16 15 C -0.12 -0.39 6.78 -26.08 -0.18 -0.56 16 16 C -0.17 -0.39 2.96 -89.74 -0.27 -0.65 16 17 C 0.39 0.85 9.53 37.16 0.35 1.20 16 18 O -0.71 -9.77 16.53 -57.73 -0.95 -10.72 16 19 O -0.74 -11.06 17.78 -57.73 -1.03 -12.09 16 20 C -0.10 -0.04 6.41 -26.08 -0.17 -0.21 16 21 C -0.12 -0.43 5.25 -26.69 -0.14 -0.57 16 22 C 0.11 0.68 6.29 -3.67 -0.02 0.66 16 23 C 0.02 0.26 12.13 30.62 0.37 0.63 16 24 O -0.16 -2.61 10.10 5.95 0.06 -2.55 16 25 H 0.11 2.50 7.70 -52.48 -0.40 2.10 16 26 H 0.16 3.28 7.45 -52.48 -0.39 2.89 16 27 H 0.16 1.80 7.18 -52.49 -0.38 1.42 16 28 H 0.11 0.97 4.06 -51.93 -0.21 0.76 16 29 H 0.07 0.36 7.41 -51.93 -0.38 -0.02 16 30 H 0.08 0.41 7.30 -51.93 -0.38 0.03 16 31 H 0.08 0.54 8.14 -51.93 -0.42 0.11 16 32 H 0.09 0.15 7.85 -51.93 -0.41 -0.26 16 33 H 0.09 0.51 8.09 -51.93 -0.42 0.09 16 34 H 0.15 0.67 7.19 -51.93 -0.37 0.30 16 35 H 0.14 -0.17 8.14 -51.93 -0.42 -0.60 16 36 H 0.14 -0.17 7.84 -51.93 -0.41 -0.58 16 37 H 0.33 4.19 8.90 45.56 0.41 4.59 16 38 H 0.33 4.36 8.90 45.56 0.41 4.76 16 39 H 0.10 0.04 7.33 -51.93 -0.38 -0.34 16 40 H 0.10 -0.19 8.03 -51.92 -0.42 -0.61 16 41 H 0.08 0.12 8.12 -51.93 -0.42 -0.30 16 42 H 0.08 0.40 8.14 -51.93 -0.42 -0.02 16 43 H 0.07 0.30 8.05 -51.93 -0.42 -0.12 16 44 H 0.10 0.75 6.99 -51.93 -0.36 0.39 16 45 H 0.21 2.07 8.06 -52.49 -0.42 1.65 16 LS Contribution 375.41 15.07 5.66 5.66 Total: -1.00 -49.56 375.41 -6.12 -55.68 The number of atoms in the molecule is 45 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 34.860 kcal (2) G-P(sol) polarization free energy of solvation -49.560 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -14.700 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.118 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.678 kcal (6) G-S(sol) free energy of system = (1) + (5) -20.818 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 REAL300009850817.mol2 46 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6895 C 1.225993 1 0.000000 0 0.000000 0 1 0 0 0.4961 O 1.225964 1 119.999506 1 0.000000 0 2 1 0 -0.6916 C 1.408911 1 119.995356 1 180.025623 1 2 1 3 -0.1294 C 1.359309 1 120.006407 1 -0.025623 1 4 2 1 -0.1158 C 1.414955 1 120.002867 1 180.025623 1 5 4 2 0.0631 C 1.366294 1 125.697308 1 180.025623 1 6 5 4 -0.1970 C 1.415832 1 106.590713 1 179.800583 1 7 6 5 -0.2305 C 1.475145 1 126.748477 1 -179.779208 1 8 7 6 0.5975 O 1.215964 1 119.994687 1 136.615694 1 9 8 7 -0.5414 N 1.347697 1 120.004702 1 -43.387373 1 9 8 7 -0.6049 C 1.468925 1 120.468515 1 3.425964 1 11 9 8 0.0920 C 1.528808 1 109.005262 1 -124.548577 1 12 11 9 -0.1150 C 1.527658 1 109.159411 1 -52.316730 1 13 12 11 -0.0740 C 1.533955 1 113.525950 1 -171.195752 1 14 13 12 -0.1219 C 1.538516 1 86.977275 1 89.340733 1 15 14 13 -0.1691 C 1.530026 1 113.605718 1 139.723751 1 16 15 14 0.3854 Xx 1.570023 1 109.470390 1 87.433460 1 17 16 15 O 1.419992 1 120.000276 1 0.025623 1 18 17 16 -0.7071 O 1.419967 1 119.997106 1 180.025623 1 18 17 16 -0.7408 C 1.534201 1 113.481960 1 -73.356720 1 14 13 12 -0.0997 C 1.527574 1 113.002966 1 57.662166 1 14 13 12 -0.1174 C 1.468748 1 120.475718 1 -176.297673 1 11 9 8 0.1126 C 1.379232 1 106.497951 1 0.354088 1 8 7 6 0.0191 O 1.335604 1 108.419993 1 -0.359326 1 24 8 7 -0.1580 H 1.080025 1 119.992937 1 179.974377 1 4 2 1 0.1052 H 1.080025 1 120.000657 1 0.025623 1 5 4 2 0.1562 H 1.079985 1 126.702001 1 0.058219 1 7 6 5 0.1579 H 1.089943 1 109.583436 1 -4.726182 1 12 11 9 0.1112 H 1.089980 1 109.585102 1 115.702616 1 12 11 9 0.0706 H 1.090052 1 109.601306 1 -172.276872 1 13 12 11 0.0839 H 1.089952 1 109.404546 1 67.529518 1 13 12 11 0.0781 H 1.090005 1 113.630759 1 -156.138613 1 15 14 13 0.0917 H 1.090019 1 113.634534 1 -25.180767 1 15 14 13 0.0885 H 1.090020 1 113.599591 1 -89.409835 1 16 15 14 0.1461 H 1.090014 1 109.470378 1 -152.564150 1 17 16 15 0.1359 H 1.090015 1 109.466639 1 -32.563609 1 17 16 15 0.1358 H 0.967024 1 113.995134 1 180.025623 1 19 18 17 0.3273 H 0.966995 1 114.002551 1 179.974377 1 20 18 17 0.3266 H 1.090007 1 113.631703 1 25.151898 1 21 14 13 0.0977 H 1.090071 1 113.629345 1 156.098083 1 21 14 13 0.0973 H 1.089989 1 109.536316 1 -177.675414 1 22 14 13 0.0788 H 1.090047 1 109.532573 1 62.101921 1 22 14 13 0.0754 H 1.089976 1 109.590616 1 -115.705596 1 23 11 9 0.0673 H 1.090021 1 109.588038 1 4.576399 1 23 11 9 0.0951 H 1.080017 1 125.785354 1 179.906996 1 24 8 7 0.2106 0 0.000000 0 0.000000 0 0.000000 0 0 0 0