Wall clock time and date at job start Mon Jan 13 2020 21:45:28 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 REAL300009850680.mol2 41 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 17 N O 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = -15.281039 kcal Electronic energy + Delta-G solvation = -26833.040798 eV Core-core repulsion = 22619.667456 eV Total energy + Delta-G solvation = -4213.373342 eV Dipole moment from CM2 point charges = 25.61253 debye Charge on system = -1 No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.134 amu Computer time = 4.51 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 -0.70 -24.67 16.64 -20.23 -0.34 -25.01 16 2 C 0.50 16.27 7.36 36.00 0.27 16.53 16 3 O -0.70 -25.32 17.98 -20.23 -0.36 -25.68 16 4 C -0.16 -3.77 3.37 -89.79 -0.30 -4.07 16 5 H 0.07 1.51 8.14 -51.93 -0.42 1.08 16 6 C -0.10 -1.98 5.89 -25.07 -0.15 -2.13 16 7 C -0.12 -1.54 6.39 -25.62 -0.16 -1.71 16 8 C -0.11 -1.54 3.30 -90.66 -0.30 -1.84 16 9 H 0.10 1.06 8.14 -51.93 -0.42 0.63 16 10 C 0.52 6.85 6.77 -10.99 -0.07 6.78 16 11 O -0.50 -8.55 12.81 5.55 0.07 -8.48 16 12 N -0.68 -5.77 5.15 -9.89 -0.05 -5.82 16 13 C 0.19 1.62 6.28 -83.75 -0.53 1.09 16 14 C -0.15 -0.89 9.69 -38.96 -0.38 -1.27 16 15 C -0.03 -0.19 5.74 -106.77 -0.61 -0.80 16 16 C -0.06 -0.26 9.73 -39.53 -0.38 -0.64 16 17 C -0.11 -0.76 9.65 -39.65 -0.38 -1.14 16 18 C 0.32 3.14 9.78 -38.67 -0.38 2.76 16 19 O -0.68 -11.09 17.19 -57.73 -0.99 -12.08 16 20 O -0.68 -10.88 17.20 -57.73 -0.99 -11.87 16 21 C -0.08 -0.64 9.49 -38.78 -0.37 -1.01 16 22 C -0.04 -0.29 5.74 -106.82 -0.61 -0.90 16 23 C -0.07 -0.57 9.74 -39.48 -0.38 -0.95 16 24 C -0.10 -0.93 8.59 -39.75 -0.34 -1.27 16 25 C -0.08 -1.71 5.57 -25.08 -0.14 -1.85 16 26 H 0.06 1.12 8.14 -51.93 -0.42 0.69 16 27 H 0.08 1.71 7.46 -51.93 -0.39 1.33 16 28 H 0.07 0.72 8.14 -51.93 -0.42 0.30 16 29 H 0.06 0.70 7.59 -51.93 -0.39 0.31 16 30 H 0.42 2.06 8.82 -40.82 -0.36 1.70 16 31 H 0.14 0.47 8.06 -52.49 -0.42 0.04 16 32 H 0.17 0.18 8.06 -52.48 -0.42 -0.24 16 33 H 0.17 1.08 7.73 -52.48 -0.41 0.68 16 34 H 0.33 4.47 8.90 45.56 0.41 4.88 16 35 H 0.33 4.39 8.90 45.56 0.41 4.79 16 36 H 0.18 1.39 7.73 -52.49 -0.41 0.99 16 37 H 0.15 0.82 8.06 -52.49 -0.42 0.40 16 38 H 0.16 1.71 6.18 -52.49 -0.32 1.38 16 39 H 0.08 1.90 6.80 -51.93 -0.35 1.55 16 40 H 0.07 1.31 8.14 -51.93 -0.42 0.89 16 LS Contribution 345.06 15.07 5.20 5.20 Total: -1.00 -46.87 345.06 -7.90 -54.77 The number of atoms in the molecule is 40 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 39.487 kcal (2) G-P(sol) polarization free energy of solvation -46.870 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -7.382 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.899 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.769 kcal (6) G-S(sol) free energy of system = (1) + (5) -15.281 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 REAL300009850680.mol2 41 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6961 C 1.219254 1 0.000000 0 0.000000 0 1 0 0 0.4984 O 1.219250 1 119.991779 1 0.000000 0 2 1 0 -0.7013 C 1.506954 1 120.006312 1 179.974377 1 2 1 3 -0.1582 H 1.089959 1 110.818842 1 121.888199 1 4 2 1 0.0675 C 1.548910 1 110.755050 1 -1.454488 1 4 2 1 -0.1001 C 1.542671 1 104.196634 1 -156.257295 1 6 4 2 -0.1158 C 1.538682 1 106.599309 1 23.614969 1 7 6 4 -0.1119 H 1.090027 1 110.031209 1 -119.334950 1 8 7 6 0.1005 C 1.506957 1 110.033554 1 119.280928 1 8 7 6 0.5237 O 1.212832 1 120.002716 1 -118.545592 1 10 8 7 -0.5040 N 1.347798 1 119.998499 1 61.457111 1 10 8 7 -0.6800 C 1.396707 1 120.001186 1 -175.451801 1 12 10 8 0.1909 C 1.378407 1 119.651032 1 144.878121 1 13 12 10 -0.1471 C 1.402803 1 119.567675 1 180.025623 1 14 13 12 -0.0297 C 1.407707 1 120.974508 1 179.974377 1 15 14 13 -0.0573 C 1.357196 1 119.997951 1 180.025623 1 16 15 14 -0.1122 C 1.404601 1 120.846758 1 -0.025623 1 17 16 15 0.3172 Xx 1.570022 1 119.723672 1 180.025623 1 18 17 16 O 1.420029 1 120.003293 1 179.974377 1 19 18 17 -0.6808 O 1.420074 1 119.995482 1 -0.025623 1 19 18 17 -0.6811 C 1.384422 1 120.561007 1 -0.025623 1 18 17 16 -0.0783 C 1.401713 1 119.500202 1 0.025623 1 22 18 17 -0.0390 C 1.407539 1 120.991577 1 179.974377 1 23 22 18 -0.0746 C 1.358683 1 119.908357 1 180.025623 1 24 23 22 -0.0991 C 1.542706 1 106.599288 1 -0.025623 1 8 7 6 -0.0839 H 1.090039 1 110.483489 1 85.065843 1 6 4 2 0.0590 H 1.090036 1 110.601397 1 -37.518502 1 6 4 2 0.0751 H 1.090018 1 110.029776 1 -95.671362 1 7 6 4 0.0689 H 1.090038 1 110.071433 1 142.920437 1 7 6 4 0.0596 H 0.970026 1 120.000561 1 4.545361 1 12 10 8 0.4159 H 1.079959 1 120.214401 1 0.025623 1 14 13 12 0.1448 H 1.080059 1 119.995952 1 0.050299 1 16 15 14 0.1698 H 1.080070 1 119.572790 1 179.974377 1 17 16 15 0.1714 H 0.967013 1 113.997709 1 180.025623 1 20 19 18 0.3316 H 0.966967 1 113.993965 1 179.974377 1 21 19 18 0.3308 H 1.080024 1 120.246103 1 179.750701 1 22 18 17 0.1766 H 1.080016 1 120.048456 1 0.044240 1 24 23 22 0.1463 H 1.079996 1 119.556802 1 180.025623 1 25 24 23 0.1559 H 1.089994 1 110.487961 1 95.068083 1 26 8 7 0.0806 H 1.090025 1 110.489658 1 -142.287573 1 26 8 7 0.0663 0 0.000000 0 0.000000 0 0.000000 0 0 0 0