Wall clock time and date at job start Mon Jan 13 2020 18:42:12 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 REAL300008000312.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 11 H 11 N O 4 F 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 231.063545 kcal Electronic energy + Delta-G solvation = -31385.643431 eV Core-core repulsion = 25742.765775 eV Total energy + Delta-G solvation = -5642.877656 eV Dipole moment from CM2 point charges = 13.54999 debye Charge on system = -1 No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 8.51 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 -0.69 -23.28 18.00 -20.23 -0.36 -23.64 16 2 C 0.52 15.21 7.38 36.00 0.27 15.47 16 3 O -0.69 -20.67 15.27 -20.23 -0.31 -20.98 16 4 C -0.20 -4.51 6.27 -91.77 -0.58 -5.09 16 5 H 0.10 2.06 8.14 -51.93 -0.42 1.63 16 6 C -0.16 -2.91 9.71 -26.69 -0.26 -3.17 16 7 C -0.15 -2.59 5.83 -90.58 -0.53 -3.12 16 8 H 0.10 1.45 8.14 -51.93 -0.42 1.03 16 9 C 0.15 2.43 4.95 -4.04 -0.02 2.41 16 10 N -1.11 -12.97 6.00 -10.61 -0.06 -13.03 16 11 S 2.70 31.14 5.74 -107.50 -0.62 30.52 16 12 O -0.95 -12.25 17.28 -57.17 -0.99 -13.24 16 13 O -0.93 -13.17 16.76 -57.17 -0.96 -14.12 16 14 C -0.63 -6.32 5.95 -39.58 -0.24 -6.56 16 15 C 0.01 0.04 9.52 -39.58 -0.38 -0.33 16 16 C -0.08 -0.51 10.05 -39.58 -0.40 -0.91 16 17 C -0.06 -0.49 8.62 -39.58 -0.34 -0.83 16 18 C 0.34 3.87 4.82 -39.58 -0.19 3.68 16 19 F -0.01 -0.16 16.66 2.25 0.04 -0.13 16 20 F -0.19 -2.93 15.32 2.25 0.03 -2.90 16 21 F -0.12 -1.85 15.30 2.25 0.03 -1.82 16 22 F -0.22 -3.60 15.31 2.25 0.03 -3.56 16 23 F -0.23 -3.82 15.32 2.25 0.03 -3.79 16 24 C -0.01 -0.14 8.10 -39.58 -0.32 -0.46 16 25 H 0.10 1.88 7.84 -51.93 -0.41 1.48 16 26 H 0.08 1.26 8.14 -51.93 -0.42 0.83 16 27 H 0.09 1.59 7.62 -51.93 -0.40 1.20 16 28 H 0.09 1.51 6.91 -51.93 -0.36 1.15 16 29 H 0.42 3.90 8.65 -34.47 -0.30 3.60 16 30 H 0.19 1.46 7.62 -52.49 -0.40 1.06 16 31 H 0.19 0.56 8.06 -52.49 -0.42 0.14 16 32 H 0.19 1.22 7.40 -52.49 -0.39 0.84 16 33 H 0.19 1.89 6.96 -52.49 -0.37 1.52 16 LS Contribution 323.62 15.07 4.88 4.88 Total: -1.00 -40.69 323.62 -5.53 -46.22 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 277.286 kcal (2) G-P(sol) polarization free energy of solvation -40.691 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 236.594 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.531 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.222 kcal (6) G-S(sol) free energy of system = (1) + (5) 231.064 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 REAL300008000312.mol2 34 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6907 C 1.219231 1 0.000000 0 0.000000 0 1 0 0 0.5171 O 1.219242 1 119.995314 1 0.000000 0 2 1 0 -0.6941 C 1.506934 1 120.005085 1 179.730533 1 2 1 3 -0.2007 H 1.090065 1 115.546965 1 -5.588047 1 4 2 1 0.0951 C 1.530040 1 117.502396 1 -151.253125 1 4 2 1 -0.1610 C 1.529956 1 117.506241 1 140.086639 1 4 2 1 -0.1496 H 1.089949 1 117.510529 1 -145.016855 1 7 4 2 0.1018 C 1.530062 1 117.516783 1 0.027797 1 7 4 2 0.1495 N 1.465015 1 109.467706 1 -174.994685 1 9 7 4 -1.1062 S 1.656048 1 119.999739 1 165.001537 1 10 9 7 2.6981 O 1.421010 1 106.401625 1 178.539823 1 11 10 9 -0.9464 O 1.421048 1 106.400428 1 -48.542955 1 11 10 9 -0.9296 C 1.761904 1 107.219369 1 64.995155 1 11 10 9 -0.6346 C 1.382089 1 120.004142 1 -89.722033 1 14 11 10 0.0051 C 1.382577 1 120.004275 1 180.025623 1 15 14 11 -0.0781 C 1.382160 1 119.999130 1 -0.029076 1 16 15 14 -0.0596 C 1.382587 1 119.998339 1 -0.025623 1 17 16 15 0.3404 Xx 1.810020 1 119.996122 1 179.974377 1 18 17 16 F 9.430694 1 165.579061 1 35.509684 1 3 1 2 -0.0095 F 1.610010 1 90.000238 1 -45.001322 1 19 18 17 -0.1873 F 1.610058 1 89.995032 1 135.002239 1 19 18 17 -0.1174 F 1.609924 1 90.000516 1 45.001172 1 19 18 17 -0.2236 F 1.610051 1 89.998183 1 -135.000646 1 19 18 17 -0.2302 C 1.382109 1 120.001414 1 -0.188419 1 18 17 16 -0.0129 H 1.090004 1 117.492572 1 0.025623 1 6 4 2 0.0984 H 1.089959 1 117.503497 1 145.012760 1 6 4 2 0.0829 H 1.090015 1 109.473827 1 -54.999217 1 9 7 4 0.0869 H 1.089966 1 109.472894 1 65.003369 1 9 7 4 0.0890 H 0.969985 1 120.003473 1 -15.005894 1 10 9 7 0.4203 H 1.080006 1 119.997457 1 -0.027304 1 15 14 11 0.1852 H 1.079980 1 120.003307 1 179.974377 1 16 15 14 0.1870 H 1.079940 1 120.000368 1 179.974377 1 17 16 15 0.1855 H 1.079980 1 120.002197 1 180.025623 1 25 18 17 0.1892 0 0.000000 0 0.000000 0 0.000000 0 0 0 0