Wall clock time and date at job start Mon Jan 13 2020 20:04:20 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 REAL300019896643.mol2 34 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 10 N 5 O 3 Cl 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 185.887272 kcal Electronic energy + Delta-G solvation = -26298.093635 eV Core-core repulsion = 22008.389891 eV Total energy + Delta-G solvation = -4289.703744 eV Dipole moment from CM2 point charges = 13.22763 debye Charge on system = -1 No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.061 amu Computer time = 2.15 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 -0.52 -7.75 13.76 5.34 0.07 -7.67 16 2 C 0.56 7.65 7.62 -12.23 -0.09 7.56 16 3 N -0.64 -9.90 4.68 -10.48 -0.05 -9.95 16 4 C 0.15 2.63 6.31 -83.46 -0.53 2.10 16 5 C -0.11 -1.59 8.69 -39.43 -0.34 -1.94 16 6 C -0.11 -1.45 9.81 -39.52 -0.39 -1.84 16 7 C -0.04 -0.65 6.31 -39.52 -0.25 -0.90 16 8 Cl -0.08 -1.05 28.95 -51.86 -1.50 -2.55 16 9 C -0.08 -1.37 9.47 -39.25 -0.37 -1.74 16 10 C 0.03 0.69 5.89 -104.72 -0.62 0.07 16 11 C 0.08 2.04 7.88 -156.42 -1.23 0.80 16 12 N -0.39 -9.33 9.74 32.13 0.31 -9.02 16 13 N -0.18 -4.77 13.45 60.35 0.81 -3.96 16 14 N -0.18 -5.02 13.45 60.35 0.81 -4.20 16 15 N -0.36 -9.56 12.15 32.13 0.39 -9.17 16 16 C -0.12 -1.27 5.88 -104.89 -0.62 -1.88 16 17 C -0.02 -0.14 9.58 -39.23 -0.38 -0.52 16 18 C -0.12 -1.05 9.74 -39.31 -0.38 -1.44 16 19 C 0.34 3.99 9.79 -38.76 -0.38 3.61 16 20 O -0.66 -11.60 17.23 -57.73 -0.99 -12.59 16 21 O -0.68 -11.53 17.23 -57.73 -0.99 -12.52 16 22 C -0.11 -1.15 9.74 -39.30 -0.38 -1.53 16 23 C -0.03 -0.31 9.53 -39.22 -0.37 -0.69 16 24 H 0.43 6.70 4.53 -40.82 -0.19 6.52 16 25 H 0.15 2.03 6.21 -52.49 -0.33 1.70 16 26 H 0.13 1.46 8.06 -52.49 -0.42 1.04 16 27 H 0.15 2.67 7.88 -52.48 -0.41 2.25 16 28 H 0.18 1.19 7.64 -52.49 -0.40 0.79 16 29 H 0.18 1.42 7.75 -52.48 -0.41 1.01 16 30 H 0.33 4.79 8.90 45.56 0.41 5.20 16 31 H 0.33 4.68 8.90 45.56 0.41 5.09 16 32 H 0.18 1.84 7.75 -52.49 -0.41 1.44 16 33 H 0.18 1.88 6.40 -52.49 -0.34 1.54 16 LS Contribution 320.92 15.07 4.84 4.84 Total: -1.00 -33.82 320.92 -4.72 -38.54 The number of atoms in the molecule is 33 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 224.428 kcal (2) G-P(sol) polarization free energy of solvation -33.821 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 190.607 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.720 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -38.541 kcal (6) G-S(sol) free energy of system = (1) + (5) 185.887 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 REAL300019896643.mol2 34 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5187 C 1.215323 1 0.000000 0 0.000000 0 1 0 0 0.5617 N 1.347745 1 120.003968 1 0.000000 0 2 1 0 -0.6380 C 1.396983 1 119.996000 1 -4.640471 1 3 2 1 0.1538 C 1.387196 1 120.121141 1 34.994912 1 4 3 2 -0.1082 C 1.381686 1 120.051879 1 179.749303 1 5 4 3 -0.1061 C 1.384650 1 120.303453 1 0.546679 1 6 5 4 -0.0428 Cl 1.735948 1 119.881161 1 179.724519 1 7 6 5 -0.0786 C 1.381732 1 120.236873 1 -0.294592 1 7 6 5 -0.0766 C 1.391917 1 119.942208 1 0.025623 1 9 7 6 0.0348 C 1.483993 1 120.145108 1 179.974377 1 10 9 7 0.0847 N 1.328832 1 126.663383 1 179.708466 1 11 10 9 -0.3892 N 1.289260 1 107.548466 1 179.895413 1 12 11 10 -0.1787 N 1.287393 1 109.114168 1 0.372483 1 13 12 11 -0.1796 N 1.289212 1 109.114873 1 -0.233393 1 14 13 12 -0.3591 C 1.480547 1 119.997972 1 179.974377 1 2 1 3 -0.1199 C 1.395458 1 120.024125 1 -0.025623 1 16 2 1 -0.0172 C 1.378690 1 119.972895 1 -179.724668 1 17 16 2 -0.1183 C 1.393441 1 120.026704 1 -0.482831 1 18 17 16 0.3433 Xx 1.570035 1 119.979475 1 -179.791280 1 19 18 17 O 1.419944 1 120.000033 1 -179.748901 1 20 19 18 -0.6645 O 1.419945 1 119.994825 1 0.254336 1 20 19 18 -0.6794 C 1.393481 1 120.047162 1 0.464839 1 19 18 17 -0.1112 C 1.378731 1 120.025879 1 -0.210560 1 23 19 18 -0.0308 H 0.969957 1 120.005298 1 175.359781 1 3 2 1 0.4268 H 1.080008 1 119.971386 1 -0.025623 1 5 4 3 0.1490 H 1.080007 1 119.848016 1 -179.747030 1 6 5 4 0.1339 H 1.080071 1 120.030751 1 179.974377 1 9 7 6 0.1452 H 1.080000 1 120.013672 1 0.025623 1 17 16 2 0.1802 H 1.080036 1 119.987073 1 179.753354 1 18 17 16 0.1789 H 0.967004 1 113.999260 1 179.974377 1 21 20 19 0.3332 H 0.967068 1 113.997964 1 179.974377 1 22 20 19 0.3315 H 1.080019 1 119.993270 1 179.768874 1 23 19 18 0.1813 H 1.079980 1 120.012058 1 179.974377 1 24 23 19 0.1786 0 0.000000 0 0.000000 0 0.000000 0 0 0 0