Wall clock time and date at job start Thu Jan 16 2020 19:33:07 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 REAL300017130035.mol2 39 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 12 H 15 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 = 202.441573 kcal Electronic energy + Delta-G solvation = -33848.858903 eV Core-core repulsion = 28021.891008 eV Total energy + Delta-G solvation = -5826.967895 eV Dipole moment from CM2 point charges = 24.94497 debye Charge on system = -1 No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 33.46 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 -0.18 -0.89 10.24 37.16 0.38 -0.51 16 2 C 0.10 0.78 6.40 -4.04 -0.03 0.75 16 3 N -0.98 -9.42 2.78 -114.38 -0.32 -9.74 16 4 C 0.12 1.37 5.35 -4.04 -0.02 1.35 16 5 C -0.11 -2.12 4.82 -26.73 -0.13 -2.25 16 6 C -0.18 -4.19 5.78 -27.88 -0.16 -4.36 16 7 C 0.49 15.80 8.06 36.01 0.29 16.09 16 8 O -0.70 -24.32 16.88 -20.22 -0.34 -24.66 16 9 O -0.71 -25.44 18.00 -20.22 -0.36 -25.81 16 10 S 2.68 26.09 5.65 -107.50 -0.61 25.48 16 11 O -0.92 -12.26 16.25 -57.17 -0.93 -13.18 16 12 O -0.94 -10.46 15.84 -57.17 -0.91 -11.37 16 13 C -0.67 -4.02 5.97 -39.58 -0.24 -4.26 16 14 C 0.03 0.12 8.40 -39.58 -0.33 -0.21 16 15 C -0.12 -0.62 8.62 -39.58 -0.34 -0.96 16 16 C 0.36 2.78 4.82 -39.58 -0.19 2.58 16 17 F -0.10 -1.61 16.66 2.25 0.04 -1.57 16 18 F -0.06 -0.71 15.31 2.25 0.03 -0.67 16 19 F -0.18 -2.39 15.32 2.25 0.03 -2.36 16 20 F -0.27 -4.00 15.32 2.25 0.03 -3.97 16 21 F -0.12 -1.39 15.31 2.25 0.03 -1.35 16 22 C -0.12 -0.70 8.62 -39.58 -0.34 -1.04 16 23 C 0.03 0.16 9.52 -39.59 -0.38 -0.22 16 24 H 0.06 0.35 8.14 -51.93 -0.42 -0.07 16 25 H 0.05 0.17 6.98 -51.93 -0.36 -0.19 16 26 H 0.07 0.30 8.14 -51.93 -0.42 -0.13 16 27 H 0.10 0.78 8.11 -51.93 -0.42 0.36 16 28 H 0.10 0.66 6.91 -51.93 -0.36 0.30 16 29 H 0.08 0.78 7.61 -51.93 -0.40 0.38 16 30 H 0.08 0.79 8.11 -51.93 -0.42 0.36 16 31 H 0.07 1.31 8.10 -51.93 -0.42 0.89 16 32 H 0.07 1.49 8.10 -51.93 -0.42 1.07 16 33 H 0.06 1.28 8.14 -51.93 -0.42 0.86 16 34 H 0.06 1.20 8.14 -51.93 -0.42 0.78 16 35 H 0.19 0.33 7.62 -52.49 -0.40 -0.07 16 36 H 0.19 0.65 7.40 -52.49 -0.39 0.26 16 37 H 0.19 0.88 7.40 -52.48 -0.39 0.49 16 38 H 0.19 0.66 7.62 -52.48 -0.40 0.26 16 LS Contribution 356.44 15.07 5.37 5.37 Total: -1.00 -45.85 356.44 -5.47 -51.32 The number of atoms in the molecule is 38 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 253.765 kcal (2) G-P(sol) polarization free energy of solvation -45.850 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 207.915 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.473 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.323 kcal (6) G-S(sol) free energy of system = (1) + (5) 202.442 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 REAL300017130035.mol2 39 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1770 C 1.530064 1 0.000000 0 0.000000 0 1 0 0 0.1034 N 1.464955 1 109.469949 1 0.000000 0 2 1 0 -0.9831 C 1.464986 1 119.999221 1 85.005485 1 3 2 1 0.1169 C 1.529996 1 109.473832 1 84.999791 1 4 3 2 -0.1129 C 1.529997 1 109.468762 1 180.025623 1 5 4 3 -0.1819 C 1.507084 1 109.467548 1 179.974377 1 6 5 4 0.4891 O 1.219193 1 119.998091 1 -0.025623 1 7 6 5 -0.6974 O 1.219186 1 119.997960 1 179.974377 1 7 6 5 -0.7067 S 1.656054 1 119.999279 1 -95.001000 1 3 2 1 2.6844 O 1.420965 1 106.401714 1 -156.460151 1 10 3 2 -0.9244 O 1.420968 1 106.404010 1 -23.535449 1 10 3 2 -0.9394 C 1.762023 1 107.215708 1 90.004546 1 10 3 2 -0.6702 C 1.382358 1 119.996851 1 -89.728411 1 13 10 3 0.0286 C 1.382396 1 119.997482 1 180.025623 1 14 13 10 -0.1232 C 1.382331 1 120.001519 1 -0.025623 1 15 14 13 0.3634 Xx 1.809937 1 119.999238 1 179.974377 1 16 15 14 F 9.039086 1 51.008718 1 -35.903317 1 2 1 3 -0.1008 F 1.610029 1 89.999330 1 135.003833 1 17 16 15 -0.0597 F 1.609946 1 90.002336 1 -44.999878 1 17 16 15 -0.1756 F 1.610048 1 90.001103 1 -134.998618 1 17 16 15 -0.2718 F 1.609943 1 90.000563 1 45.004347 1 17 16 15 -0.1193 C 1.382386 1 119.996138 1 -0.041905 1 16 15 14 -0.1208 C 1.382278 1 120.003155 1 -0.146926 1 23 16 15 0.0307 H 1.090012 1 109.470024 1 -60.002988 1 1 2 3 0.0649 H 1.089931 1 109.469551 1 60.001383 1 1 2 3 0.0481 H 1.090003 1 109.470499 1 179.974377 1 1 2 3 0.0730 H 1.090012 1 109.468015 1 120.001450 1 2 1 3 0.0962 H 1.090012 1 109.469980 1 -120.002587 1 2 1 3 0.0951 H 1.090031 1 109.468709 1 -154.999287 1 4 3 2 0.0784 H 1.089964 1 109.472342 1 -35.006938 1 4 3 2 0.0818 H 1.090024 1 109.467118 1 -60.003269 1 5 4 3 0.0670 H 1.089964 1 109.474848 1 59.994805 1 5 4 3 0.0701 H 1.090024 1 109.471321 1 -60.006469 1 6 5 4 0.0595 H 1.090019 1 109.474317 1 59.999026 1 6 5 4 0.0576 H 1.079991 1 120.003988 1 -0.025623 1 14 13 10 0.1896 H 1.079983 1 119.998730 1 179.974377 1 15 14 13 0.1863 H 1.080053 1 119.993622 1 180.025623 1 23 16 15 0.1881 H 1.080047 1 120.000308 1 179.974377 1 24 23 16 0.1918 0 0.000000 0 0.000000 0 0.000000 0 0 0 0