Wall clock time and date at job start Mon Jan 13 2020 20:52:33 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 REAL300008423005.mol2 50 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 27 N 2 O 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 3.162017 kcal Electronic energy + Delta-G solvation = -29760.457769 eV Core-core repulsion = 25460.471276 eV Total energy + Delta-G solvation = -4299.986493 eV Dipole moment from CM2 point charges = 11.99137 debye No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.215 amu Computer time = 5.65 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 C -0.15 -0.28 7.79 37.16 0.29 0.01 16 2 C 0.15 0.42 1.57 -89.98 -0.14 0.28 16 3 C -0.15 -0.05 7.79 37.16 0.29 0.24 16 4 O -0.53 -2.97 14.24 -59.50 -0.85 -3.82 16 5 C 0.27 -1.78 9.89 37.16 0.37 -1.42 16 6 C -0.15 1.10 2.94 -88.47 -0.26 0.84 16 7 C -0.12 0.74 6.41 -24.89 -0.16 0.58 16 8 C 0.09 -0.59 6.49 -3.07 -0.02 -0.61 16 9 N -0.61 3.89 3.33 -170.53 -0.57 3.32 16 10 C 0.53 -2.95 7.61 -10.99 -0.08 -3.03 16 11 O -0.55 2.30 14.37 5.55 0.08 2.38 16 12 C -0.15 0.76 4.50 -27.89 -0.13 0.64 16 13 C -0.03 0.11 2.73 -68.86 -0.19 -0.08 16 14 H 0.14 -0.50 7.95 -51.93 -0.41 -0.92 16 15 N -0.61 6.68 4.00 -5.66 -0.02 6.66 16 16 H 0.42 -5.38 6.65 -39.29 -0.26 -5.64 16 17 H 0.43 -5.43 8.96 -39.29 -0.35 -5.78 16 18 H 0.43 -5.12 8.42 -39.29 -0.33 -5.45 16 19 C 0.49 3.07 7.18 36.01 0.26 3.33 16 20 O -0.66 -6.15 17.22 -20.23 -0.35 -6.50 16 21 O -0.63 -8.18 18.00 -20.23 -0.36 -8.54 16 22 C 0.12 -0.97 6.38 -2.53 -0.02 -0.98 16 23 O -0.53 -1.96 13.49 -59.50 -0.80 -2.76 16 24 C 0.15 0.34 1.56 -89.98 -0.14 0.19 16 25 C -0.15 -0.20 7.78 37.16 0.29 0.09 16 26 C -0.15 0.05 7.77 37.16 0.29 0.34 16 27 H 0.07 0.13 8.14 -51.93 -0.42 -0.29 16 28 H 0.06 -0.01 7.00 -51.93 -0.36 -0.37 16 29 H 0.07 0.20 6.61 -51.93 -0.34 -0.15 16 30 H 0.06 -0.03 6.61 -51.92 -0.34 -0.37 16 31 H 0.06 -0.07 7.00 -51.93 -0.36 -0.43 16 32 H 0.07 0.04 8.14 -51.93 -0.42 -0.38 16 33 H 0.13 -1.19 8.14 -51.93 -0.42 -1.61 16 34 H 0.13 -1.10 7.97 -51.93 -0.41 -1.51 16 35 H 0.13 -0.80 8.14 -51.93 -0.42 -1.22 16 36 H 0.09 -0.56 7.92 -51.93 -0.41 -0.97 16 37 H 0.11 -0.41 7.99 -51.93 -0.41 -0.83 16 38 H 0.08 -0.60 8.14 -51.93 -0.42 -1.02 16 39 H 0.09 -0.58 8.14 -51.93 -0.42 -1.00 16 40 H 0.14 -0.52 8.14 -51.93 -0.42 -0.95 16 41 H 0.12 -0.81 8.14 -51.93 -0.42 -1.23 16 42 H 0.10 -0.80 8.04 -51.93 -0.42 -1.21 16 43 H 0.08 -0.71 8.03 -51.93 -0.42 -1.13 16 44 H 0.06 -0.02 6.90 -51.93 -0.36 -0.38 16 45 H 0.07 0.07 8.14 -51.93 -0.42 -0.35 16 46 H 0.07 0.17 6.72 -51.93 -0.35 -0.18 16 47 H 0.06 -0.06 6.72 -51.93 -0.35 -0.41 16 48 H 0.06 -0.03 8.14 -51.93 -0.42 -0.45 16 49 H 0.06 -0.09 6.90 -51.93 -0.36 -0.44 16 LS Contribution 380.84 15.07 5.74 5.74 Total: 0.00 -30.79 380.84 -6.97 -37.76 The number of atoms in the molecule is 49 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 40.922 kcal (2) G-P(sol) polarization free energy of solvation -30.788 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 10.134 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.972 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.760 kcal (6) G-S(sol) free energy of system = (1) + (5) 3.162 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 REAL300008423005.mol2 50 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1469 C 1.530016 1 0.000000 0 0.000000 0 1 0 0 0.1506 C 1.529967 1 110.435840 1 0.000000 0 2 1 0 -0.1538 O 1.443132 1 110.393279 1 122.364044 1 2 1 3 -0.5317 Xx 1.434776 1 104.660828 1 142.482535 1 4 2 1 C 1.569959 1 127.555581 1 140.388004 1 5 4 2 0.2743 C 1.529974 1 109.472496 1 180.025623 1 6 5 4 -0.1513 C 1.551565 1 111.004334 1 -72.801893 1 7 6 5 -0.1219 C 1.543289 1 102.941872 1 -153.578333 1 8 7 6 0.0876 N 1.470139 1 107.271693 1 22.193115 1 9 8 7 -0.6067 C 1.347740 1 125.648643 1 -178.976887 1 10 9 8 0.5299 O 1.212839 1 120.000306 1 180.025623 1 11 10 9 -0.5537 C 1.506923 1 120.001116 1 0.040622 1 11 10 9 -0.1462 C 1.530001 1 109.473925 1 180.025623 1 13 11 10 -0.0298 H 1.089931 1 109.471751 1 54.998267 1 14 13 11 0.1400 N 1.468993 1 109.469676 1 -65.000595 1 14 13 11 -0.6143 H 1.008979 1 109.474127 1 59.999536 1 16 14 13 0.4207 H 1.008977 1 109.475965 1 179.974377 1 16 14 13 0.4319 H 1.008999 1 109.474967 1 -59.999046 1 16 14 13 0.4287 C 1.506999 1 109.475374 1 175.001555 1 14 13 11 0.4886 O 1.219249 1 119.998890 1 89.993528 1 20 14 13 -0.6638 O 1.219216 1 119.999719 1 -89.994715 1 20 14 13 -0.6321 C 1.474222 1 108.703787 1 1.060633 1 10 9 8 0.1248 O 1.434708 1 104.888956 1 -39.346608 1 5 4 2 -0.5304 C 1.439656 1 104.849066 1 39.293179 1 24 5 4 0.1528 C 1.529975 1 110.530696 1 -142.293474 1 25 24 5 -0.1461 C 1.529968 1 110.313747 1 95.388221 1 25 24 5 -0.1539 H 1.090013 1 109.468734 1 -60.913850 1 1 2 3 0.0667 H 1.089968 1 109.474097 1 59.092274 1 1 2 3 0.0621 H 1.090051 1 109.469488 1 179.089544 1 1 2 3 0.0680 H 1.090121 1 109.470110 1 -179.095506 1 3 2 1 0.0606 H 1.089984 1 109.479395 1 -59.089191 1 3 2 1 0.0623 H 1.090017 1 109.470175 1 60.916971 1 3 2 1 0.0664 H 1.090017 1 109.472500 1 -59.996702 1 6 5 4 0.1250 H 1.090012 1 109.471520 1 60.003943 1 6 5 4 0.1271 H 1.090031 1 110.888777 1 51.119337 1 7 6 5 0.1272 H 1.089996 1 110.719579 1 -35.213732 1 8 7 6 0.0875 H 1.090066 1 110.721787 1 88.058810 1 8 7 6 0.1092 H 1.090029 1 109.881026 1 -97.227142 1 9 8 7 0.0831 H 1.089995 1 110.006901 1 141.684108 1 9 8 7 0.0856 H 1.090060 1 109.476142 1 -60.000458 1 13 11 10 0.1385 H 1.090005 1 109.475345 1 60.001494 1 13 11 10 0.1180 H 1.090027 1 110.365946 1 -142.962530 1 23 10 9 0.0994 H 1.089989 1 110.464983 1 94.755538 1 23 10 9 0.0840 H 1.089964 1 109.473074 1 175.406278 1 26 25 24 0.0620 H 1.089958 1 109.470207 1 -64.594894 1 26 25 24 0.0659 H 1.090027 1 109.470803 1 55.402221 1 26 25 24 0.0678 H 1.089979 1 109.471447 1 -55.272736 1 27 25 24 0.0596 H 1.090025 1 109.469516 1 64.722234 1 27 25 24 0.0646 H 1.089945 1 109.470615 1 -175.278274 1 27 25 24 0.0621 0 0.000000 0 0.000000 0 0.000000 0 0 0 0