Wall clock time and date at job start Mon Jan 13 2020 22:03:21 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 REAL300009850729.mol2 45 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 14 H 23 N O 6 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = -140.326741 kcal Electronic energy + Delta-G solvation = -27861.691407 eV Core-core repulsion = 23626.957470 eV Total energy + Delta-G solvation = -4234.733937 eV Dipole moment from CM2 point charges = 29.19519 debye Charge on system = -1 No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.180 amu Computer time = 0.95 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 -25.59 16.88 -20.23 -0.34 -25.93 16 2 C 0.49 16.71 8.05 36.00 0.29 17.00 16 3 O -0.71 -26.75 18.00 -20.23 -0.36 -27.12 16 4 C -0.18 -4.65 5.69 -27.89 -0.16 -4.81 16 5 C -0.10 -2.18 4.07 -26.74 -0.11 -2.29 16 6 C 0.08 1.21 3.51 -26.01 -0.09 1.12 16 7 C -0.13 -1.62 5.70 -24.78 -0.14 -1.76 16 8 C -0.15 -1.28 2.41 -89.52 -0.22 -1.49 16 9 C 0.53 4.25 6.99 -10.99 -0.08 4.17 16 10 O -0.51 -6.24 15.14 5.55 0.08 -6.16 16 11 N -0.62 -2.28 2.24 -172.54 -0.39 -2.67 16 12 C 0.09 0.06 4.94 -2.95 -0.01 0.04 16 13 C -0.13 0.13 5.71 -27.30 -0.16 -0.02 16 14 C -0.17 -0.31 3.85 -28.02 -0.11 -0.41 16 15 C 0.34 1.43 4.82 -29.79 -0.14 1.29 16 16 O -0.65 -10.20 17.78 -57.73 -1.03 -11.22 16 17 O -0.72 -11.67 17.50 -57.73 -1.01 -12.68 16 18 C -0.20 -0.85 5.74 -28.59 -0.16 -1.02 16 19 C 0.15 0.38 5.38 -4.09 -0.02 0.36 16 20 C 0.07 0.63 6.57 38.19 0.25 0.88 16 21 O -0.37 -5.50 10.65 -35.23 -0.38 -5.88 16 22 H 0.06 1.58 7.90 -51.93 -0.41 1.17 16 23 H 0.05 1.31 8.14 -51.93 -0.42 0.88 16 24 H 0.07 1.58 8.10 -51.93 -0.42 1.16 16 25 H 0.06 1.50 8.10 -51.93 -0.42 1.08 16 26 H 0.08 1.17 8.14 -51.93 -0.42 0.74 16 27 H 0.09 0.94 8.14 -51.93 -0.42 0.51 16 28 H 0.10 1.40 7.06 -51.93 -0.37 1.04 16 29 H 0.11 0.63 7.22 -51.93 -0.38 0.26 16 30 H 0.09 -0.03 8.14 -51.92 -0.42 -0.46 16 31 H 0.10 0.06 4.96 -51.93 -0.26 -0.19 16 32 H 0.08 -0.20 7.32 -51.93 -0.38 -0.58 16 33 H 0.11 -0.26 8.14 -51.93 -0.42 -0.69 16 34 H 0.12 0.31 7.76 -51.93 -0.40 -0.10 16 35 H 0.10 0.25 7.36 -51.93 -0.38 -0.14 16 36 H 0.14 0.17 7.35 -51.93 -0.38 -0.21 16 37 H 0.34 5.08 9.20 45.56 0.42 5.50 16 38 H 0.30 3.58 7.46 45.56 0.34 3.92 16 39 H 0.11 0.72 8.14 -51.93 -0.42 0.30 16 40 H 0.12 0.56 8.14 -51.93 -0.42 0.14 16 41 H 0.09 -0.06 8.06 -51.93 -0.42 -0.48 16 42 H 0.13 0.53 7.30 -51.93 -0.38 0.15 16 43 H 0.06 0.66 8.02 -51.93 -0.42 0.24 16 44 H 0.09 0.51 6.74 -51.93 -0.35 0.16 16 LS Contribution 348.55 15.07 5.25 5.25 Total: -1.00 -52.37 348.55 -6.59 -58.96 The number of atoms in the molecule is 44 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 -81.370 kcal (2) G-P(sol) polarization free energy of solvation -52.367 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -133.737 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.590 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -58.957 kcal (6) G-S(sol) free energy of system = (1) + (5) -140.327 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 REAL300009850729.mol2 45 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.7010 C 1.219213 1 0.000000 0 0.000000 0 1 0 0 0.4877 O 1.219306 1 119.998108 1 0.000000 0 2 1 0 -0.7089 C 1.506976 1 120.001863 1 179.974377 1 2 1 3 -0.1787 C 1.529942 1 109.471482 1 0.025623 1 4 2 1 -0.1016 C 1.529949 1 109.474251 1 180.025623 1 5 4 2 0.0780 C 1.543787 1 109.834376 1 -174.998570 1 6 5 4 -0.1314 C 1.553106 1 102.254200 1 -140.872547 1 7 6 5 -0.1528 C 1.506923 1 111.124003 1 152.051389 1 8 7 6 0.5275 O 1.212840 1 120.003410 1 0.025623 1 9 8 7 -0.5105 N 1.347773 1 120.002458 1 180.025623 1 9 8 7 -0.6224 C 1.475996 1 118.639461 1 -0.025623 1 11 9 8 0.0908 C 1.539476 1 112.145229 1 -137.871127 1 12 11 9 -0.1276 C 1.508820 1 110.091735 1 40.563695 1 13 12 11 -0.1706 C 1.525675 1 109.362675 1 -91.881533 1 14 13 12 0.3361 Xx 1.570050 1 108.509633 1 -153.736252 1 15 14 13 O 1.420053 1 119.996145 1 149.999422 1 16 15 14 -0.6539 O 1.419994 1 120.001262 1 -30.004158 1 16 15 14 -0.7201 C 1.470853 1 114.326470 1 85.011754 1 15 14 13 -0.2042 C 1.445763 1 118.647162 1 179.974377 1 11 9 8 0.1459 C 1.549504 1 100.937426 1 34.132543 1 8 7 6 0.0655 O 1.432381 1 109.832362 1 66.864735 1 6 5 4 -0.3653 H 1.090062 1 109.469148 1 -119.998712 1 4 2 1 0.0620 H 1.089972 1 109.472077 1 120.004026 1 4 2 1 0.0536 H 1.090062 1 109.472269 1 60.001737 1 5 4 2 0.0712 H 1.089972 1 109.472755 1 -59.997852 1 5 4 2 0.0647 H 1.090060 1 109.897497 1 -54.067987 1 6 5 4 0.0808 H 1.090050 1 110.847095 1 100.941229 1 7 6 5 0.0855 H 1.090003 1 111.021751 1 -22.599337 1 7 6 5 0.0958 H 1.089920 1 111.123848 1 -83.828317 1 8 7 6 0.1139 H 1.090103 1 108.948420 1 101.442851 1 12 11 9 0.0859 H 1.090029 1 108.881785 1 -17.230734 1 12 11 9 0.1008 H 1.089999 1 109.369985 1 -79.619955 1 13 12 11 0.0823 H 1.089960 1 109.371319 1 160.752806 1 13 12 11 0.1146 H 1.090042 1 109.488871 1 148.149897 1 14 13 12 0.1245 H 1.090002 1 109.508611 1 28.098995 1 14 13 12 0.1027 H 1.089962 1 108.509493 1 -36.091274 1 15 14 13 0.1357 H 0.967052 1 113.997002 1 179.974377 1 17 16 15 0.3409 H 0.966923 1 114.001892 1 0.025623 1 18 16 15 0.2982 H 1.089950 1 109.332053 1 57.456957 1 19 15 14 0.1100 H 1.089994 1 109.329571 1 176.935031 1 19 15 14 0.1240 H 1.090022 1 109.450943 1 -150.688151 1 20 11 9 0.0947 H 1.089993 1 109.451411 1 -30.768974 1 20 11 9 0.1255 H 1.089973 1 110.309614 1 82.473537 1 21 8 7 0.0627 H 1.089955 1 110.304631 1 -155.359677 1 21 8 7 0.0876 0 0.000000 0 0.000000 0 0.000000 0 0 0 0