Wall clock time and date at job start Mon Jan 13 2020 19:26:17 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 REAL300008098452.mol2 37 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 13 N O 5 F 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 160.296674 kcal Electronic energy + Delta-G solvation = -35077.271120 eV Core-core repulsion = 29085.331112 eV Total energy + Delta-G solvation = -5991.940008 eV Dipole moment from CM2 point charges = 15.04590 debye Charge on system = -1 No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 14.95 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 0.03 0.30 11.01 101.05 1.11 1.41 16 2 O -0.39 -5.33 10.70 -35.23 -0.38 -5.70 16 3 C 0.06 0.76 5.83 37.16 0.22 0.97 16 4 C -0.11 -1.79 5.17 -26.73 -0.14 -1.93 16 5 C 0.08 1.59 2.64 -69.08 -0.18 1.40 16 6 N -1.07 -16.60 4.43 -5.88 -0.03 -16.62 16 7 S 2.69 37.22 5.65 -107.50 -0.61 36.61 16 8 O -0.95 -13.58 17.28 -57.17 -0.99 -14.57 16 9 O -0.92 -16.86 17.05 -57.17 -0.97 -17.84 16 10 C -0.67 -6.13 5.82 -39.58 -0.23 -6.36 16 11 C 0.04 0.31 8.88 -39.58 -0.35 -0.04 16 12 C -0.13 -1.06 8.62 -39.58 -0.34 -1.40 16 13 C 0.42 4.07 4.82 -39.58 -0.19 3.88 16 14 F -0.13 -2.43 16.67 2.25 0.04 -2.39 16 15 F -0.17 -2.55 15.31 2.25 0.03 -2.51 16 16 F -0.17 -2.62 15.31 2.25 0.03 -2.58 16 17 F -0.17 -2.60 15.33 2.25 0.03 -2.56 16 18 F -0.16 -2.52 15.30 2.25 0.03 -2.49 16 19 C -0.13 -0.94 8.62 -39.58 -0.34 -1.28 16 20 C 0.04 0.23 9.52 -39.58 -0.38 -0.15 16 21 C 0.49 13.79 7.36 36.01 0.26 14.06 16 22 O -0.69 -21.86 18.00 -20.22 -0.36 -22.22 16 23 O -0.67 -21.06 17.36 -20.23 -0.35 -21.41 16 24 H 0.08 0.73 8.14 -51.93 -0.42 0.30 16 25 H 0.04 0.33 8.14 -51.93 -0.42 -0.09 16 26 H 0.04 0.37 8.14 -51.93 -0.42 -0.05 16 27 H 0.04 0.51 8.14 -51.93 -0.42 0.08 16 28 H 0.05 0.48 7.75 -51.93 -0.40 0.08 16 29 H 0.08 1.32 8.14 -51.92 -0.42 0.90 16 30 H 0.09 1.69 8.14 -51.93 -0.42 1.26 16 31 H 0.08 1.23 7.21 -51.93 -0.37 0.85 16 32 H 0.42 5.68 8.84 -34.47 -0.30 5.38 16 33 H 0.20 1.49 7.62 -52.49 -0.40 1.09 16 34 H 0.19 1.33 7.40 -52.48 -0.39 0.94 16 35 H 0.19 1.02 7.40 -52.49 -0.39 0.63 16 36 H 0.19 0.71 7.62 -52.48 -0.40 0.31 16 LS Contribution 349.38 15.07 5.27 5.27 Total: -1.00 -42.78 349.38 -4.00 -46.78 The number of atoms in the molecule is 36 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 207.077 kcal (2) G-P(sol) polarization free energy of solvation -42.779 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 164.298 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.002 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.781 kcal (6) G-S(sol) free energy of system = (1) + (5) 160.297 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 REAL300008098452.mol2 37 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 0.0302 O 1.429054 1 0.000000 0 0.000000 0 1 0 0 -0.3884 C 1.428990 1 113.997780 1 0.000000 0 2 1 0 0.0592 C 1.529987 1 109.468887 1 180.025623 1 3 2 1 -0.1081 C 1.530020 1 109.471279 1 180.025623 1 4 3 2 0.0842 N 1.465015 1 109.474095 1 64.997387 1 5 4 3 -1.0746 S 1.655963 1 120.002612 1 -144.996346 1 6 5 4 2.6901 O 1.421022 1 106.404261 1 178.538290 1 7 6 5 -0.9521 O 1.421008 1 106.401814 1 -48.545938 1 7 6 5 -0.9177 C 1.761942 1 107.218533 1 64.997856 1 7 6 5 -0.6741 C 1.382320 1 120.001131 1 -89.726594 1 10 7 6 0.0375 C 1.382397 1 120.000517 1 180.025623 1 11 10 7 -0.1291 C 1.382339 1 119.999384 1 -0.025623 1 12 11 10 0.4164 Xx 1.810003 1 119.997009 1 179.974377 1 13 12 11 F 8.222626 1 57.675334 1 -26.357546 1 2 1 3 -0.1306 F 1.610034 1 89.997271 1 134.995238 1 14 13 12 -0.1705 F 1.609959 1 90.002114 1 -45.002481 1 14 13 12 -0.1697 F 1.609947 1 89.999534 1 -135.005949 1 14 13 12 -0.1727 F 1.610011 1 89.999851 1 44.996712 1 14 13 12 -0.1630 C 1.382353 1 120.002393 1 -0.049488 1 13 12 11 -0.1331 C 1.382345 1 119.995817 1 -0.136384 1 20 13 12 0.0352 C 1.507025 1 109.474731 1 -175.000616 1 5 4 3 0.4921 O 1.219109 1 119.997295 1 69.995843 1 22 5 4 -0.6880 O 1.219214 1 119.998057 1 -109.996582 1 22 5 4 -0.6716 H 1.090012 1 109.471035 1 180.025623 1 1 2 3 0.0841 H 1.090045 1 109.470543 1 -60.002890 1 1 2 3 0.0386 H 1.090003 1 109.471874 1 59.997667 1 1 2 3 0.0384 H 1.089966 1 109.474422 1 -59.999638 1 3 2 1 0.0438 H 1.089970 1 109.471706 1 60.002316 1 3 2 1 0.0465 H 1.090076 1 109.472009 1 -60.002363 1 4 3 2 0.0781 H 1.089970 1 109.472857 1 59.999832 1 4 3 2 0.0921 H 1.090020 1 109.471099 1 -54.997880 1 5 4 3 0.0769 H 0.970102 1 119.997769 1 35.000480 1 6 5 4 0.4205 H 1.079958 1 120.000661 1 -0.025623 1 11 10 7 0.1982 H 1.080029 1 119.999277 1 179.974377 1 12 11 10 0.1946 H 1.079997 1 120.000010 1 180.025623 1 20 13 12 0.1924 H 1.080075 1 119.998659 1 179.974377 1 21 20 13 0.1941 0 0.000000 0 0.000000 0 0.000000 0 0 0 0