Wall clock time and date at job start Mon Jan 13 2020 22:15:14 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 REAL300009850765.mol2 38 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 16 N O 5 Br 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = -47.460479 kcal Electronic energy + Delta-G solvation = -25811.388825 eV Core-core repulsion = 21641.480497 eV Total energy + Delta-G solvation = -4169.908329 eV Dipole moment from CM2 point charges = 20.72522 debye Charge on system = -1 No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 357.044 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 -0.68 -22.42 17.23 -20.51 -0.35 -22.77 16 2 C 0.52 16.01 8.01 34.64 0.28 16.29 16 3 O -0.68 -22.75 17.23 -20.50 -0.35 -23.11 16 4 C -0.10 -2.42 5.88 -104.93 -0.62 -3.04 16 5 C -0.08 -1.44 9.58 -39.20 -0.38 -1.82 16 6 C -0.10 -1.55 7.42 -39.25 -0.29 -1.84 16 7 C -0.12 -1.92 4.88 -104.86 -0.51 -2.44 16 8 C 0.57 7.79 6.52 -12.24 -0.08 7.71 16 9 O -0.51 -8.07 15.32 5.35 0.08 -7.99 16 10 N -0.60 -5.53 2.98 -174.07 -0.52 -6.05 16 11 C 0.09 0.71 5.51 -3.93 -0.02 0.69 16 12 C -0.14 -0.99 6.06 -26.83 -0.16 -1.15 16 13 C -0.12 -0.70 5.17 -26.69 -0.14 -0.84 16 14 C -0.17 -0.92 2.26 -90.50 -0.20 -1.13 16 15 C 0.39 1.53 8.78 37.16 0.33 1.85 16 16 O -0.73 -11.13 17.78 -57.73 -1.03 -12.16 16 17 O -0.70 -10.59 16.87 -57.73 -0.97 -11.56 16 18 C 0.14 0.73 5.71 -3.71 -0.02 0.71 16 19 C -0.06 -1.10 6.24 -39.16 -0.24 -1.35 16 20 Br -0.05 -0.80 31.78 -68.01 -2.16 -2.96 16 21 C -0.06 -1.25 9.32 -39.17 -0.37 -1.62 16 22 H 0.14 2.69 7.63 -52.49 -0.40 2.29 16 23 H 0.13 1.44 7.39 -52.49 -0.39 1.05 16 24 H 0.11 1.03 4.75 -51.93 -0.25 0.78 16 25 H 0.08 0.42 8.14 -51.93 -0.42 -0.01 16 26 H 0.09 0.54 8.14 -51.93 -0.42 0.12 16 27 H 0.07 0.71 8.14 -51.93 -0.42 0.28 16 28 H 0.07 0.27 8.14 -51.93 -0.42 -0.15 16 29 H 0.09 0.75 8.14 -51.93 -0.42 0.32 16 30 H 0.13 1.13 7.72 -51.93 -0.40 0.73 16 31 H 0.14 0.04 8.14 -51.93 -0.42 -0.39 16 32 H 0.14 0.05 8.14 -51.92 -0.42 -0.37 16 33 H 0.33 4.44 8.90 45.56 0.41 4.84 16 34 H 0.33 4.46 8.90 45.56 0.41 4.86 16 35 H 0.09 0.18 8.14 -51.93 -0.42 -0.25 16 36 H 0.11 0.64 7.03 -51.92 -0.36 0.27 16 37 H 0.15 3.23 7.63 -52.48 -0.40 2.82 16 LS Contribution 335.63 15.07 5.06 5.06 Total: -1.00 -44.82 335.63 -7.45 -52.27 The number of atoms in the molecule is 37 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 4.810 kcal (2) G-P(sol) polarization free energy of solvation -44.822 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -40.012 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.449 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.271 kcal (6) G-S(sol) free energy of system = (1) + (5) -47.460 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 REAL300009850765.mol2 38 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6769 C 1.222620 1 0.000000 0 0.000000 0 1 0 0 0.5196 O 1.222547 1 119.999049 1 0.000000 0 2 1 0 -0.6752 C 1.477905 1 119.995625 1 179.974377 1 2 1 3 -0.1017 C 1.396699 1 120.006838 1 0.025623 1 4 2 1 -0.0751 C 1.378155 1 120.011849 1 179.743817 1 5 4 2 -0.1036 C 1.395370 1 120.027437 1 0.279274 1 6 5 4 -0.1210 C 1.480461 1 119.994644 1 179.974377 1 7 6 5 0.5731 O 1.215182 1 119.999475 1 125.561820 1 8 7 6 -0.5097 N 1.347758 1 119.997007 1 -54.441582 1 8 7 6 -0.6030 C 1.469307 1 120.630438 1 3.957553 1 10 8 7 0.0916 C 1.527651 1 109.003967 1 -126.416552 1 11 10 8 -0.1360 C 1.530445 1 109.383471 1 -54.413932 1 12 11 10 -0.1166 C 1.530383 1 109.536919 1 61.243127 1 13 12 11 -0.1698 C 1.529985 1 109.495236 1 178.684754 1 14 13 12 0.3852 Xx 1.569996 1 109.472161 1 -65.914942 1 15 14 13 O 1.419967 1 120.002931 1 144.879919 1 16 15 14 -0.7324 O 1.420019 1 119.994341 1 -35.124609 1 16 15 14 -0.7049 C 1.469248 1 120.631171 1 -175.767046 1 10 8 7 0.1380 C 1.396578 1 120.014562 1 -0.048864 1 7 6 5 -0.0605 Br 1.891007 1 120.008898 1 180.025623 1 20 7 6 -0.0484 C 1.379437 1 119.983553 1 0.025623 1 20 7 6 -0.0587 H 1.079996 1 119.993406 1 0.025623 1 5 4 2 0.1422 H 1.080005 1 119.986778 1 -179.745417 1 6 5 4 0.1308 H 1.089966 1 109.586434 1 -6.587102 1 11 10 8 0.1052 H 1.089956 1 109.588709 1 113.842884 1 11 10 8 0.0771 H 1.090016 1 109.562105 1 -174.448178 1 12 11 10 0.0868 H 1.089994 1 109.363622 1 65.499616 1 12 11 10 0.0744 H 1.090032 1 109.456605 1 -58.777880 1 13 12 11 0.0724 H 1.089985 1 109.446224 1 -178.740071 1 13 12 11 0.0887 H 1.090027 1 109.500232 1 58.586474 1 14 13 12 0.1313 H 1.089991 1 109.470944 1 54.087708 1 15 14 13 0.1420 H 1.090075 1 109.467872 1 174.085124 1 15 14 13 0.1397 H 0.966974 1 113.998682 1 179.974377 1 17 16 15 0.3266 H 0.967032 1 113.997131 1 180.025623 1 18 16 15 0.3281 H 1.089959 1 109.589333 1 -113.842131 1 19 10 8 0.0851 H 1.090073 1 109.583250 1 6.582117 1 19 10 8 0.1104 H 1.080030 1 120.015950 1 179.974377 1 22 20 7 0.1454 0 0.000000 0 0.000000 0 0.000000 0 0 0 0