Wall clock time and date at job start Fri Jan 17 2020 01:05:03 CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018560919.mol2 51 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 28 N O 4 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 12.620830 kcal Electronic energy + Delta-G solvation = -26049.399652 eV Core-core repulsion = 22005.705287 eV Total energy + Delta-G solvation = -4043.694366 eV Dipole moment from CM2 point charges = 71.19395 debye No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.220 amu Computer time = 1.54 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 -0.73 -46.48 16.88 19.04 0.32 -46.16 16 2 C 0.45 26.57 8.05 71.24 0.57 27.14 16 3 O -0.75 -49.98 18.00 19.06 0.34 -49.63 16 4 C -0.17 -6.47 5.78 29.85 0.17 -6.30 16 5 C -0.09 -2.61 4.50 30.60 0.14 -2.47 16 6 C -0.11 -1.59 5.22 30.60 0.16 -1.43 16 7 C -0.12 -0.73 5.21 30.60 0.16 -0.58 16 8 C -0.12 0.48 5.21 30.59 0.16 0.64 16 9 C -0.12 1.56 5.21 30.59 0.16 1.72 16 10 C -0.12 2.74 5.21 30.59 0.16 2.89 16 11 C -0.15 5.08 5.44 30.60 0.17 5.24 16 12 C 0.01 -0.52 5.37 86.31 0.46 -0.05 16 13 N -0.49 24.21 1.60 -517.92 -0.83 23.38 16 14 H 0.43 -18.70 7.09 -89.69 -0.64 -19.34 16 15 H 0.44 -25.49 8.67 -89.69 -0.78 -26.27 16 16 C 0.05 -2.36 4.65 85.56 0.40 -1.97 16 17 C -0.12 4.89 5.38 -19.65 -0.11 4.79 16 18 C -0.02 1.14 9.66 22.24 0.21 1.36 16 19 C -0.09 3.81 10.04 22.33 0.22 4.03 16 20 C -0.04 1.42 10.03 22.24 0.22 1.64 16 21 C -0.13 3.62 9.75 22.49 0.22 3.84 16 22 C 0.32 -9.00 9.76 22.83 0.22 -8.78 16 23 O -0.76 -0.19 17.25 -127.47 -2.20 -2.39 16 24 O -0.71 13.57 12.39 -127.47 -1.58 11.99 16 25 H 0.08 2.65 8.14 -2.39 -0.02 2.63 16 26 H 0.07 2.61 8.14 -2.39 -0.02 2.59 16 27 H 0.04 1.28 8.10 -2.39 -0.02 1.26 16 28 H 0.04 1.36 8.10 -2.39 -0.02 1.34 16 29 H 0.07 0.83 8.14 -2.38 -0.02 0.81 16 30 H 0.06 0.83 8.14 -2.39 -0.02 0.81 16 31 H 0.05 0.41 8.14 -2.39 -0.02 0.39 16 32 H 0.06 0.39 8.14 -2.39 -0.02 0.37 16 33 H 0.07 -0.35 8.14 -2.39 -0.02 -0.37 16 34 H 0.06 -0.21 8.14 -2.38 -0.02 -0.23 16 35 H 0.05 -0.57 8.14 -2.39 -0.02 -0.59 16 36 H 0.07 -0.87 8.14 -2.38 -0.02 -0.89 16 37 H 0.08 -2.09 8.14 -2.38 -0.02 -2.11 16 38 H 0.06 -1.38 8.14 -2.39 -0.02 -1.40 16 39 H 0.07 -2.38 8.14 -2.39 -0.02 -2.40 16 40 H 0.10 -3.92 8.14 -2.39 -0.02 -3.94 16 41 H 0.16 -8.10 8.14 -2.39 -0.02 -8.12 16 42 H 0.12 -4.76 8.14 -2.39 -0.02 -4.78 16 43 H 0.20 -11.23 8.00 -2.38 -0.02 -11.25 16 44 H 0.14 -5.30 5.74 -2.39 -0.01 -5.32 16 45 H 0.24 -13.23 8.03 -2.91 -0.02 -13.26 16 46 H 0.20 -9.17 8.06 -2.90 -0.02 -9.20 16 47 H 0.19 -7.10 8.06 -2.91 -0.02 -7.13 16 48 H 0.16 -3.25 7.77 -2.91 -0.02 -3.27 16 49 H 0.33 -0.46 8.90 -74.06 -0.66 -1.12 16 50 H 0.34 -5.40 8.90 -74.06 -0.66 -6.06 16 Total: 0.00 -144.47 406.31 -3.44 -147.91 The number of atoms in the molecule is 50 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 160.526 kcal (2) G-P(sol) polarization free energy of solvation -144.465 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 16.060 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.440 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -147.905 kcal (6) G-S(sol) free energy of system = (1) + (5) 12.621 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018560919.mol2 51 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.7327 C 1.219255 1 0.000000 0 0.000000 0 1 0 0 0.4548 O 1.219184 1 119.998877 1 0.000000 0 2 1 0 -0.7535 C 1.506990 1 119.999586 1 179.974377 1 2 1 3 -0.1667 C 1.529982 1 109.470081 1 -0.025623 1 4 2 1 -0.0890 C 1.530062 1 109.469480 1 179.974377 1 5 4 2 -0.1104 C 1.530068 1 109.469830 1 179.974377 1 6 5 4 -0.1190 C 1.529966 1 109.469061 1 180.025623 1 7 6 5 -0.1162 C 1.529982 1 109.472394 1 180.025623 1 8 7 6 -0.1218 C 1.529969 1 109.474394 1 179.974377 1 9 8 7 -0.1154 C 1.529982 1 109.470711 1 179.974377 1 10 9 8 -0.1456 C 1.530059 1 109.467480 1 180.025623 1 11 10 9 0.0116 N 1.468997 1 109.468970 1 180.025623 1 12 11 10 -0.4922 H 1.009019 1 109.472689 1 59.995867 1 13 12 11 0.4283 H 1.009002 1 109.474286 1 -60.000492 1 13 12 11 0.4422 C 1.469024 1 109.472763 1 179.974377 1 13 12 11 0.0508 C 1.507018 1 109.470827 1 179.974377 1 16 13 12 -0.1187 C 1.379493 1 120.061632 1 -100.002792 1 17 16 13 -0.0245 C 1.383941 1 120.116836 1 179.702634 1 18 17 16 -0.0907 C 1.383466 1 120.250671 1 0.279052 1 19 18 17 -0.0403 C 1.379946 1 120.118535 1 -0.025623 1 20 19 18 -0.1335 C 1.393789 1 119.875844 1 0.025623 1 21 20 19 0.3247 Xx 1.569955 1 120.118651 1 179.974377 1 22 21 20 O 1.419998 1 120.004910 1 0.025623 1 23 22 21 -0.7587 O 1.419991 1 120.001005 1 179.974377 1 23 22 21 -0.7095 H 1.090003 1 109.472917 1 -120.001487 1 4 2 1 0.0762 H 1.089925 1 109.472017 1 119.995844 1 4 2 1 0.0741 H 1.089954 1 109.475421 1 60.003832 1 5 4 2 0.0390 H 1.089990 1 109.473997 1 -60.002066 1 5 4 2 0.0421 H 1.090064 1 109.465149 1 60.004520 1 6 5 4 0.0681 H 1.089925 1 109.473933 1 -60.000384 1 6 5 4 0.0638 H 1.090003 1 109.467929 1 60.002402 1 7 6 5 0.0519 H 1.089925 1 109.471877 1 -59.997127 1 7 6 5 0.0579 H 1.089986 1 109.473538 1 59.997685 1 8 7 6 0.0682 H 1.090052 1 109.471721 1 -59.997217 1 8 7 6 0.0595 H 1.090003 1 109.468480 1 59.995948 1 9 8 7 0.0540 H 1.090052 1 109.470438 1 -59.999148 1 9 8 7 0.0668 H 1.090096 1 109.469700 1 60.000975 1 10 9 8 0.0826 H 1.089990 1 109.469430 1 -59.998726 1 10 9 8 0.0639 H 1.089954 1 109.475421 1 60.005093 1 11 10 9 0.0745 H 1.089990 1 109.473997 1 -60.000805 1 11 10 9 0.1031 H 1.089971 1 109.470761 1 60.003678 1 12 11 10 0.1623 H 1.089925 1 109.472193 1 -60.002675 1 12 11 10 0.1184 H 1.090064 1 109.465235 1 60.002761 1 16 13 12 0.1993 H 1.089990 1 109.468752 1 -59.998687 1 16 13 12 0.1402 H 1.080017 1 119.943822 1 -0.025623 1 18 17 16 0.2361 H 1.080113 1 119.873851 1 -179.741249 1 19 18 17 0.1997 H 1.079922 1 119.943380 1 179.974377 1 20 19 18 0.1899 H 1.079943 1 120.064245 1 180.025623 1 21 20 19 0.1582 H 0.966926 1 114.006132 1 180.025623 1 24 23 22 0.3316 H 0.966973 1 114.001515 1 180.025623 1 25 23 22 0.3446 0 0.000000 0 0.000000 0 0.000000 0 0 0 0