Wall clock time and date at job start Fri Jan 17 2020 00:21:25 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 REAL300018501516.mol2 49 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 26 N O 4 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 58.740796 kcal Electronic energy + Delta-G solvation = -28592.032671 eV Core-core repulsion = 24577.649695 eV Total energy + Delta-G solvation = -4014.382976 eV Dipole moment from CM2 point charges = 15.29469 debye No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.205 amu Computer time = 1.17 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 -6.59 15.34 -20.23 -0.31 -6.90 16 2 C 0.48 3.87 7.63 36.00 0.27 4.14 16 3 O -0.66 -9.99 18.00 -20.23 -0.36 -10.35 16 4 C -0.22 0.39 5.17 -27.89 -0.14 0.25 16 5 C 0.05 -0.40 1.92 -67.71 -0.13 -0.53 16 6 H 0.15 -0.93 6.09 -51.93 -0.32 -1.25 16 7 C -0.15 1.52 3.72 -26.73 -0.10 1.42 16 8 C -0.10 1.00 2.02 -90.62 -0.18 0.82 16 9 C -0.13 0.97 4.96 -26.73 -0.13 0.84 16 10 C -0.12 0.77 5.92 -26.73 -0.16 0.61 16 11 C -0.12 0.70 5.92 -26.73 -0.16 0.54 16 12 C -0.12 0.83 5.92 -26.73 -0.16 0.67 16 13 C -0.11 0.96 5.21 -26.73 -0.14 0.83 16 14 N -0.50 5.81 1.68 -108.00 -0.18 5.63 16 15 H 0.42 -6.34 7.08 -39.30 -0.28 -6.62 16 16 H 0.44 -3.85 6.50 -39.29 -0.26 -4.10 16 17 C 0.03 -0.42 4.66 -4.98 -0.02 -0.44 16 18 C -0.15 1.65 5.35 -104.53 -0.56 1.09 16 19 C -0.05 0.62 9.68 -39.63 -0.38 0.23 16 20 C -0.11 0.73 9.75 -39.25 -0.38 0.35 16 21 C 0.33 -0.94 9.80 -38.72 -0.38 -1.32 16 22 O -0.64 -3.59 17.25 -57.73 -1.00 -4.58 16 23 O -0.65 -3.35 17.25 -57.73 -1.00 -4.35 16 24 C -0.10 0.53 9.75 -39.25 -0.38 0.15 16 25 C -0.05 0.38 9.68 -39.63 -0.38 0.00 16 26 H 0.11 -0.11 8.14 -51.93 -0.42 -0.54 16 27 H 0.08 -0.36 6.06 -51.92 -0.31 -0.67 16 28 H 0.11 -0.97 8.14 -51.93 -0.42 -1.39 16 29 H 0.09 -1.06 6.13 -51.93 -0.32 -1.38 16 30 H 0.06 -0.80 6.62 -51.93 -0.34 -1.14 16 31 H 0.07 -0.53 6.49 -51.93 -0.34 -0.86 16 32 H 0.07 -0.47 8.14 -51.93 -0.42 -0.90 16 33 H 0.07 -0.34 8.14 -51.93 -0.42 -0.77 16 34 H 0.06 -0.43 8.14 -51.93 -0.42 -0.85 16 35 H 0.06 -0.31 8.14 -51.92 -0.42 -0.73 16 36 H 0.06 -0.31 8.14 -51.93 -0.42 -0.73 16 37 H 0.06 -0.45 8.14 -51.93 -0.42 -0.88 16 38 H 0.07 -0.39 8.14 -51.93 -0.42 -0.81 16 39 H 0.06 -0.60 8.14 -51.93 -0.42 -1.03 16 40 H 0.07 -0.50 8.14 -51.93 -0.42 -0.93 16 41 H 0.15 -1.81 5.91 -51.92 -0.31 -2.12 16 42 H 0.14 -2.31 6.26 -51.93 -0.32 -2.64 16 43 H 0.17 -2.52 8.06 -52.49 -0.42 -2.94 16 44 H 0.18 -1.11 7.77 -52.49 -0.41 -1.52 16 45 H 0.34 1.08 8.90 45.56 0.41 1.48 16 46 H 0.34 0.99 8.90 45.56 0.41 1.40 16 47 H 0.18 -0.72 7.77 -52.49 -0.41 -1.13 16 48 H 0.18 -1.60 8.06 -52.48 -0.42 -2.02 16 LS Contribution 372.75 15.07 5.62 5.62 Total: 0.00 -31.30 372.75 -9.05 -40.35 The number of atoms in the molecule is 48 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 99.088 kcal (2) G-P(sol) polarization free energy of solvation -31.298 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 67.790 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.050 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.347 kcal (6) G-S(sol) free energy of system = (1) + (5) 58.741 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 REAL300018501516.mol2 49 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6978 C 1.219224 1 0.000000 0 0.000000 0 1 0 0 0.4801 O 1.219287 1 119.998460 1 0.000000 0 2 1 0 -0.6598 C 1.506941 1 120.001852 1 179.974377 1 2 1 3 -0.2168 C 1.529982 1 109.472449 1 6.224006 1 4 2 1 0.0498 H 1.089973 1 109.466741 1 -54.036471 1 5 4 2 0.1456 C 1.530063 1 109.471109 1 -174.030493 1 5 4 2 -0.1457 C 1.529962 1 109.468755 1 176.689871 1 7 5 4 -0.0976 C 1.530013 1 109.472453 1 -64.888380 1 8 7 5 -0.1258 C 1.529962 1 109.472453 1 179.974377 1 9 8 7 -0.1211 C 1.530066 1 109.469772 1 60.001394 1 10 9 8 -0.1240 C 1.529921 1 109.471641 1 -60.000120 1 11 10 9 -0.1209 C 1.530013 1 109.474618 1 59.999985 1 12 11 10 -0.1139 N 1.468979 1 109.472742 1 65.967076 1 5 4 2 -0.4972 H 1.008924 1 109.471344 1 -174.565777 1 14 5 4 0.4152 H 1.009029 1 109.469924 1 -54.566760 1 14 5 4 0.4409 C 1.468930 1 109.472479 1 65.434560 1 14 5 4 0.0320 C 1.506948 1 109.473664 1 -174.826038 1 17 14 5 -0.1462 C 1.383711 1 119.877046 1 -90.278338 1 18 17 14 -0.0548 C 1.379807 1 120.123772 1 179.763461 1 19 18 17 -0.1083 C 1.393911 1 119.874005 1 0.533375 1 20 19 18 0.3282 Xx 1.569882 1 120.120876 1 179.701187 1 21 20 19 O 1.420043 1 120.001652 1 180.025623 1 22 21 20 -0.6413 O 1.420072 1 120.002103 1 0.025623 1 22 21 20 -0.6539 C 1.393963 1 119.756769 1 -0.277474 1 21 20 19 -0.1038 C 1.379754 1 119.875962 1 0.025623 1 25 21 20 -0.0452 H 1.090028 1 109.472802 1 -113.783110 1 4 2 1 0.1075 H 1.090084 1 109.470962 1 126.222918 1 4 2 1 0.0820 H 1.089988 1 109.468645 1 56.688870 1 7 5 4 0.1085 H 1.089996 1 109.469745 1 -63.312478 1 7 5 4 0.0854 H 1.089963 1 109.475133 1 55.114473 1 8 7 5 0.0612 H 1.090013 1 109.465869 1 60.002390 1 9 8 7 0.0663 H 1.089963 1 109.470978 1 -59.994602 1 9 8 7 0.0736 H 1.090010 1 109.471533 1 180.025623 1 10 9 8 0.0670 H 1.089963 1 109.475133 1 -59.997146 1 10 9 8 0.0611 H 1.090094 1 109.467037 1 59.999813 1 11 10 9 0.0639 H 1.089986 1 109.468993 1 179.974377 1 11 10 9 0.0636 H 1.090009 1 109.474615 1 -60.001300 1 12 11 10 0.0610 H 1.090008 1 109.472564 1 179.974377 1 12 11 10 0.0654 H 1.090010 1 109.474515 1 180.025623 1 13 12 11 0.0646 H 1.090009 1 109.468874 1 59.995200 1 13 12 11 0.0703 H 1.090090 1 109.472975 1 -54.827208 1 17 14 5 0.1486 H 1.089987 1 109.474396 1 65.171937 1 17 14 5 0.1442 H 1.080010 1 119.938409 1 0.025623 1 19 18 17 0.1691 H 1.079975 1 120.064457 1 -179.759651 1 20 19 18 0.1786 H 0.966982 1 114.005166 1 179.974377 1 23 22 21 0.3427 H 0.967007 1 113.998686 1 180.025623 1 24 22 21 0.3412 H 1.079971 1 120.061250 1 180.025623 1 25 21 20 0.1808 H 1.080028 1 119.939491 1 179.974377 1 26 25 21 0.1755 0 0.000000 0 0.000000 0 0.000000 0 0 0 0