Wall clock time and date at job start Thu Jan 16 2020 23:42:17 CHARGE=0 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 REAL300018282425.mol2 37 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 15 N O 4 Br 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 123.571040 kcal Electronic energy + Delta-G solvation = -24969.114665 eV Core-core repulsion = 21010.734610 eV Total energy + Delta-G solvation = -3958.380055 eV Dipole moment from CM2 point charges = 15.08517 debye No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 352.037 amu Computer time = 1.50 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 -6.22 15.80 -20.23 -0.32 -6.54 16 2 C 0.50 4.09 6.46 36.00 0.23 4.32 16 3 O -0.63 -9.07 18.00 -20.22 -0.36 -9.43 16 4 C 0.00 0.00 2.51 -70.02 -0.18 -0.18 16 5 N -0.47 2.47 1.06 -110.45 -0.12 2.36 16 6 H 0.42 -2.78 6.53 -39.29 -0.26 -3.04 16 7 H 0.42 -2.77 6.59 -39.29 -0.26 -3.03 16 8 C 0.05 -0.26 4.29 -4.97 -0.02 -0.28 16 9 C -0.13 0.93 5.38 -104.29 -0.56 0.37 16 10 C -0.05 0.45 9.66 -39.63 -0.38 0.07 16 11 C -0.10 1.07 10.04 -39.49 -0.40 0.68 16 12 C -0.05 0.50 10.03 -39.63 -0.40 0.10 16 13 C -0.11 0.84 9.76 -39.25 -0.38 0.46 16 14 C 0.32 -1.81 9.74 -38.73 -0.38 -2.19 16 15 O -0.72 1.33 12.17 -57.73 -0.70 0.63 16 16 O -0.61 -0.78 17.28 -57.73 -1.00 -1.78 16 17 C -0.08 -0.05 4.82 -104.62 -0.50 -0.55 16 18 C -0.12 0.07 9.30 -39.59 -0.37 -0.30 16 19 C -0.08 -0.01 9.79 -39.55 -0.39 -0.40 16 20 C -0.08 -0.10 6.22 -39.52 -0.25 -0.35 16 21 Br -0.04 -0.05 33.70 -68.01 -2.29 -2.35 16 22 C -0.08 -0.08 9.79 -39.56 -0.39 -0.47 16 23 C -0.08 -0.08 9.67 -39.58 -0.38 -0.46 16 24 H 0.14 -0.06 7.92 -51.93 -0.41 -0.47 16 25 H 0.16 -0.64 6.03 -51.93 -0.31 -0.95 16 26 H 0.15 -0.57 6.33 -51.93 -0.33 -0.90 16 27 H 0.18 -1.81 8.04 -52.49 -0.42 -2.23 16 28 H 0.17 -2.04 8.06 -52.48 -0.42 -2.46 16 29 H 0.17 -2.14 8.06 -52.48 -0.42 -2.56 16 30 H 0.18 -1.28 7.80 -52.49 -0.41 -1.69 16 31 H 0.34 -0.74 8.91 45.56 0.41 -0.33 16 32 H 0.35 -0.29 8.91 45.56 0.41 0.11 16 33 H 0.13 -0.44 6.78 -52.49 -0.36 -0.80 16 34 H 0.14 -0.22 8.06 -52.49 -0.42 -0.64 16 35 H 0.14 -0.06 8.06 -52.49 -0.42 -0.48 16 36 H 0.14 0.00 8.04 -52.49 -0.42 -0.43 16 LS Contribution 329.59 15.07 4.97 4.97 Total: 0.00 -22.58 329.59 -8.62 -31.20 The number of atoms in the molecule is 36 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 154.776 kcal (2) G-P(sol) polarization free energy of solvation -22.583 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 132.192 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.621 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -31.205 kcal (6) G-S(sol) free energy of system = (1) + (5) 123.571 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=0 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 REAL300018282425.mol2 37 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6685 C 1.219262 1 0.000000 0 0.000000 0 1 0 0 0.4997 O 1.219153 1 120.000904 1 0.000000 0 2 1 0 -0.6269 C 1.506943 1 119.999354 1 179.974377 1 2 1 3 -0.0007 N 1.469022 1 109.473304 1 19.045881 1 4 2 1 -0.4723 H 1.009059 1 109.472930 1 -53.869674 1 5 4 2 0.4162 H 1.008987 1 109.474038 1 -173.868517 1 5 4 2 0.4197 C 1.469000 1 109.471116 1 66.129403 1 5 4 2 0.0490 C 1.507044 1 109.470382 1 179.171070 1 8 5 4 -0.1278 C 1.379556 1 120.056804 1 99.494105 1 9 8 5 -0.0496 C 1.383867 1 120.117684 1 -179.700264 1 10 9 8 -0.1046 C 1.383441 1 120.246590 1 -0.561153 1 11 10 9 -0.0501 C 1.380025 1 120.121876 1 0.560226 1 12 11 10 -0.1123 C 1.393652 1 119.871513 1 -0.280276 1 13 12 11 0.3219 Xx 1.570053 1 120.119351 1 180.025623 1 14 13 12 O 1.419987 1 120.001941 1 -171.736611 1 15 14 13 -0.7238 O 1.420018 1 119.999173 1 8.266505 1 15 14 13 -0.6072 C 1.507041 1 109.473586 1 -100.951628 1 4 2 1 -0.0811 C 1.382340 1 119.993013 1 79.724170 1 18 4 2 -0.1162 C 1.382179 1 120.011690 1 179.732706 1 19 18 4 -0.0818 C 1.383315 1 119.987027 1 0.541666 1 20 19 18 -0.0833 Br 1.890944 1 120.009219 1 179.707225 1 21 20 19 -0.0403 C 1.383193 1 119.979950 1 -0.265942 1 21 20 19 -0.0822 C 1.382185 1 119.991693 1 -0.025623 1 23 21 20 -0.0789 H 1.090039 1 109.475380 1 139.046203 1 4 2 1 0.1415 H 1.090049 1 109.469577 1 59.173012 1 8 5 4 0.1590 H 1.089991 1 109.472407 1 -60.823815 1 8 5 4 0.1527 H 1.079942 1 119.938945 1 0.025623 1 10 9 8 0.1825 H 1.080048 1 119.877482 1 179.699240 1 11 10 9 0.1679 H 1.080088 1 119.943264 1 -179.721595 1 12 11 10 0.1743 H 1.079956 1 120.063243 1 179.702351 1 13 12 11 0.1799 H 0.967018 1 113.997031 1 -174.957248 1 16 15 14 0.3437 H 0.966967 1 114.003806 1 180.025623 1 17 15 14 0.3491 H 1.079984 1 119.992924 1 -0.025623 1 19 18 4 0.1282 H 1.079985 1 120.004343 1 -179.747536 1 20 19 18 0.1398 H 1.079974 1 120.008872 1 179.974377 1 23 21 20 0.1413 H 1.079979 1 119.998585 1 179.974377 1 24 23 21 0.1414 0 0.000000 0 0.000000 0 0.000000 0 0 0 0