Wall clock time and date at job start Mon Jan 13 2020 21:59:02 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 REAL300009850716.mol2 35 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 15 H 11 N 3 O 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 77.969902 kcal Electronic energy + Delta-G solvation = -25348.902002 eV Core-core repulsion = 21063.343459 eV Total energy + Delta-G solvation = -4285.558543 eV Dipole moment from CM2 point charges = 26.93468 debye Charge on system = -1 No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.093 amu Computer time = 4.01 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 -0.67 -23.33 17.81 -20.55 -0.37 -23.70 16 2 C 0.56 18.19 8.06 34.47 0.28 18.46 16 3 O -0.67 -23.65 17.99 -20.54 -0.37 -24.02 16 4 C -0.01 -0.34 7.10 -82.96 -0.59 -0.93 16 5 N -0.22 -4.79 12.20 33.30 0.41 -4.38 16 6 N -0.40 -5.91 6.84 33.26 0.23 -5.68 16 7 C -0.09 -1.41 7.10 -82.47 -0.59 -1.99 16 8 C 0.61 7.64 7.52 -12.63 -0.10 7.55 16 9 O -0.50 -7.59 14.56 5.25 0.08 -7.52 16 10 N -0.68 -5.25 5.31 -10.93 -0.06 -5.31 16 11 C 0.19 1.39 6.25 -83.79 -0.52 0.87 16 12 C -0.14 -0.69 9.69 -38.95 -0.38 -1.07 16 13 C -0.03 -0.15 5.74 -106.77 -0.61 -0.76 16 14 C -0.06 -0.20 9.73 -39.53 -0.38 -0.58 16 15 C -0.11 -0.64 9.65 -39.64 -0.38 -1.02 16 16 C 0.32 2.81 9.78 -38.67 -0.38 2.44 16 17 O -0.68 -10.29 17.20 -57.73 -0.99 -11.28 16 18 O -0.68 -10.45 17.19 -57.73 -0.99 -11.44 16 19 C -0.08 -0.55 9.49 -38.78 -0.37 -0.92 16 20 C -0.04 -0.23 5.74 -106.81 -0.61 -0.85 16 21 C -0.07 -0.44 9.74 -39.48 -0.38 -0.82 16 22 C -0.10 -0.78 8.54 -39.75 -0.34 -1.12 16 23 C -0.09 -1.95 10.55 -38.97 -0.41 -2.36 16 24 H 0.43 3.90 8.20 -190.46 -1.56 2.34 16 25 H 0.41 1.79 7.97 -40.82 -0.33 1.46 16 26 H 0.15 0.29 8.06 -52.49 -0.42 -0.13 16 27 H 0.17 0.01 8.06 -52.48 -0.42 -0.41 16 28 H 0.17 0.93 7.73 -52.48 -0.41 0.52 16 29 H 0.33 4.14 8.90 45.56 0.41 4.54 16 30 H 0.33 4.20 8.90 45.56 0.41 4.61 16 31 H 0.18 1.19 7.73 -52.48 -0.41 0.78 16 32 H 0.15 0.61 8.06 -52.49 -0.42 0.19 16 33 H 0.15 1.43 6.39 -52.49 -0.34 1.09 16 34 H 0.17 3.46 8.06 -52.49 -0.42 3.04 16 LS Contribution 321.86 15.07 4.85 4.85 Total: -1.00 -46.66 321.86 -6.90 -53.57 The number of atoms in the molecule is 34 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 131.535 kcal (2) G-P(sol) polarization free energy of solvation -46.664 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 84.871 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.901 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.565 kcal (6) G-S(sol) free energy of system = (1) + (5) 77.970 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 REAL300009850716.mol2 35 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6742 C 1.223103 1 0.000000 0 0.000000 0 1 0 0 0.5589 O 1.223020 1 119.996968 1 0.000000 0 2 1 0 -0.6687 C 1.474190 1 119.998748 1 180.025623 1 2 1 3 -0.0132 N 1.320844 1 126.288876 1 179.974377 1 4 2 1 -0.2199 N 1.284528 1 110.477786 1 179.746826 1 5 4 2 -0.3959 C 1.367999 1 109.898306 1 0.462841 1 6 5 4 -0.0887 C 1.471728 1 126.632936 1 179.808610 1 7 6 5 0.6051 O 1.216337 1 119.998964 1 179.683420 1 8 7 6 -0.4977 N 1.347777 1 119.999406 1 -0.312728 1 8 7 6 -0.6788 C 1.395632 1 120.000433 1 -174.723644 1 10 8 7 0.1927 C 1.378749 1 119.655440 1 -146.265201 1 11 10 8 -0.1444 C 1.402771 1 119.567381 1 180.025623 1 12 11 10 -0.0292 C 1.407635 1 120.971411 1 180.025623 1 13 12 11 -0.0573 C 1.357257 1 119.995817 1 179.974377 1 14 13 12 -0.1110 C 1.404664 1 120.843688 1 0.270184 1 15 14 13 0.3174 Xx 1.569969 1 119.721400 1 179.704359 1 16 15 14 O 1.420010 1 119.998944 1 0.025623 1 17 16 15 -0.6790 O 1.420069 1 120.004227 1 180.025623 1 17 16 15 -0.6791 C 1.384410 1 120.561329 1 -0.534730 1 16 15 14 -0.0787 C 1.401735 1 119.498193 1 0.509901 1 20 16 15 -0.0379 C 1.407697 1 120.981575 1 179.789145 1 21 20 16 -0.0710 C 1.358582 1 119.905258 1 179.974377 1 22 21 20 -0.0981 C 1.370026 1 106.735843 1 -0.451610 1 7 6 5 -0.0926 H 0.969932 1 125.052343 1 -179.730542 1 6 5 4 0.4328 H 0.970030 1 119.995109 1 5.281931 1 10 8 7 0.4116 H 1.079974 1 120.213292 1 0.054918 1 12 11 10 0.1455 H 1.080049 1 120.005838 1 -0.025623 1 14 13 12 0.1701 H 1.080050 1 119.577862 1 180.025623 1 15 14 13 0.1719 H 0.967077 1 113.999379 1 180.025623 1 18 17 16 0.3316 H 0.966952 1 113.997622 1 179.974377 1 19 17 16 0.3323 H 1.080042 1 120.251827 1 -179.726824 1 20 16 15 0.1773 H 1.079956 1 120.044522 1 -0.042619 1 22 21 20 0.1481 H 1.079958 1 119.555157 1 180.025623 1 23 22 21 0.1528 H 1.079930 1 127.267303 1 -179.772031 1 24 7 6 0.1671 0 0.000000 0 0.000000 0 0.000000 0 0 0 0