Wall clock time and date at job start Wed Jan 15 2020 12:14:51 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 REAL300031708238.mol2 36 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 10 H 12 N 4 O 3 F 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 295.115298 kcal Electronic energy + Delta-G solvation = -33202.075915 eV Core-core repulsion = 27373.304973 eV Total energy + Delta-G solvation = -5828.770943 eV Dipole moment from CM2 point charges = 21.93678 debye Charge on system = -1 No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 11.58 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 -0.45 -4.95 12.13 5.56 0.07 -4.89 16 2 C 0.46 2.53 7.12 -10.99 -0.08 2.45 16 3 C 0.36 0.93 5.47 36.00 0.20 1.12 16 4 F 0.00 0.00 16.66 2.25 0.04 0.04 16 5 F -0.07 -0.92 13.71 2.25 0.03 -0.89 16 6 F -0.20 -2.41 15.87 2.25 0.04 -2.37 16 7 F -0.20 -2.69 13.71 2.25 0.03 -2.66 16 8 F -0.29 -3.56 15.88 2.25 0.04 -3.52 16 9 N -0.70 -2.48 5.08 -53.77 -0.27 -2.75 16 10 C 0.15 1.09 2.41 -67.89 -0.16 0.93 16 11 C -0.14 -1.38 5.65 -26.61 -0.15 -1.53 16 12 C 0.12 1.55 6.43 -3.71 -0.02 1.53 16 13 N -0.61 -9.96 2.97 -174.00 -0.52 -10.47 16 14 C 0.60 13.69 7.68 -12.48 -0.10 13.59 16 15 O -0.50 -13.36 15.17 -12.76 -0.19 -13.55 16 16 C -0.04 -1.04 6.56 -83.92 -0.55 -1.59 16 17 N -0.49 -9.86 7.33 24.02 0.18 -9.68 16 18 S 0.38 7.56 24.20 -107.50 -2.60 4.96 16 19 N -0.59 -15.93 12.18 28.50 0.35 -15.58 16 20 C 0.38 11.33 8.18 -17.48 -0.14 11.19 16 21 O -0.66 -22.98 17.66 -37.13 -0.66 -23.63 16 22 C 0.07 0.84 6.24 -3.71 -0.02 0.82 16 23 C -0.14 -1.11 5.55 -26.62 -0.15 -1.26 16 24 H 0.18 -0.40 7.65 -51.93 -0.40 -0.80 16 25 H 0.18 -0.39 7.65 -51.93 -0.40 -0.78 16 26 H 0.41 -0.19 8.60 -40.82 -0.35 -0.54 16 27 H 0.10 0.88 7.58 -51.93 -0.39 0.49 16 28 H 0.08 0.76 8.14 -51.93 -0.42 0.33 16 29 H 0.07 0.72 8.14 -51.93 -0.42 0.30 16 30 H 0.07 0.81 8.14 -51.93 -0.42 0.38 16 31 H 0.10 1.49 7.01 -51.93 -0.36 1.13 16 32 H 0.06 0.70 8.14 -51.93 -0.42 0.28 16 33 H 0.17 2.55 3.53 -94.78 -0.34 2.21 16 34 H 0.07 0.62 8.14 -51.93 -0.42 0.20 16 35 H 0.08 0.48 8.14 -51.93 -0.42 0.05 16 LS Contribution 324.72 15.07 4.89 4.89 Total: -1.00 -45.05 324.72 -4.54 -49.60 The number of atoms in the molecule is 35 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 344.712 kcal (2) G-P(sol) polarization free energy of solvation -45.055 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 299.657 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.542 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.596 kcal (6) G-S(sol) free energy of system = (1) + (5) 295.115 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 REAL300031708238.mol2 36 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.4527 C 1.212799 1 0.000000 0 0.000000 0 1 0 0 0.4645 C 1.506979 1 119.996422 1 0.000000 0 2 1 0 0.3578 Xx 1.810037 1 109.471999 1 0.025623 1 3 2 1 F 4.171724 1 69.380517 1 0.025623 1 2 1 3 0.0003 F 1.609996 1 89.999053 1 -45.000901 1 4 3 2 -0.0711 F 1.609996 1 90.000947 1 134.999099 1 4 3 2 -0.2050 F 1.610029 1 89.999474 1 44.997000 1 4 3 2 -0.1977 F 1.610029 1 90.000526 1 -135.003000 1 4 3 2 -0.2894 N 1.347712 1 120.001910 1 179.734364 1 2 1 3 -0.7018 C 1.464999 1 120.004064 1 -0.025623 1 10 2 1 0.1476 C 1.530368 1 109.459202 1 84.931347 1 11 10 2 -0.1445 C 1.531905 1 109.313451 1 -178.613668 1 12 11 10 0.1174 N 1.469242 1 108.777916 1 -54.629538 1 13 12 11 -0.6124 C 1.347779 1 120.628593 1 -126.370865 1 14 13 12 0.6046 O 1.215913 1 120.004534 1 -2.376128 1 15 14 13 -0.5007 C 1.475142 1 119.995103 1 177.621398 1 15 14 13 -0.0428 N 1.311716 1 122.580742 1 7.413414 1 17 15 14 -0.4932 S 1.561970 1 108.932795 1 179.974377 1 18 17 15 0.3789 N 1.693392 1 97.403030 1 -0.025623 1 19 18 17 -0.5892 C 1.309305 1 106.297149 1 -0.246716 1 20 19 18 0.3836 O 1.357905 1 123.739637 1 180.025623 1 21 20 19 -0.6556 C 1.469287 1 118.737671 1 53.605158 1 14 13 12 0.0661 C 1.530321 1 109.463454 1 -154.993567 1 11 10 2 -0.1375 H 1.090004 1 109.470189 1 120.005005 1 3 2 1 0.1752 H 1.089947 1 109.475334 1 -119.993646 1 3 2 1 0.1826 H 0.970077 1 119.997314 1 180.025623 1 10 2 1 0.4075 H 1.090070 1 109.456390 1 -35.022680 1 11 10 2 0.1001 H 1.089963 1 109.502676 1 -58.658262 1 12 11 10 0.0804 H 1.090053 1 109.498574 1 61.440270 1 12 11 10 0.0737 H 1.090039 1 109.582876 1 65.154494 1 13 12 11 0.0671 H 1.090005 1 109.588229 1 -174.420193 1 13 12 11 0.0980 H 1.090001 1 109.586874 1 66.180065 1 23 14 13 0.0605 H 1.090042 1 109.582140 1 -173.394808 1 23 14 13 0.1716 H 1.090067 1 109.499010 1 -61.436521 1 24 11 10 0.0744 H 1.089948 1 109.500555 1 58.659879 1 24 11 10 0.0816 0 0.000000 0 0.000000 0 0.000000 0 0 0 0