Wall clock time and date at job start Mon Jan 13 2020 21:56:21 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007689994.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 = 224.040283 kcal Electronic energy + Delta-G solvation = -31847.929130 eV Core-core repulsion = 26204.746922 eV Total energy + Delta-G solvation = -5643.182208 eV Dipole moment from CM2 point charges = 61.97997 debye Charge on system = -1 No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 28.87 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 -0.15 0.56 14.32 67.78 0.97 1.53 16 2 C -0.20 2.73 9.84 25.64 0.25 2.98 16 3 C 0.07 -1.55 6.10 85.63 0.52 -1.03 16 4 N -0.73 14.59 2.26 -523.92 -1.18 13.41 16 5 C 0.17 -5.09 5.90 85.63 0.51 -4.59 16 6 C 0.55 -11.79 8.12 71.24 0.58 -11.21 16 7 O -0.30 4.39 17.32 19.04 0.33 4.72 16 8 O -0.28 4.24 18.00 19.03 0.34 4.58 16 9 S 2.68 -12.83 5.65 -56.49 -0.32 -13.15 16 10 O -0.88 3.19 16.25 -128.00 -2.08 1.11 16 11 O -0.88 -0.34 15.84 -128.00 -2.03 -2.37 16 12 C -0.71 -8.56 5.97 22.27 0.13 -8.42 16 13 C 0.05 1.12 9.52 22.27 0.21 1.33 16 14 C -0.18 -9.22 8.62 22.27 0.19 -9.03 16 15 C 0.48 32.86 4.82 22.27 0.11 32.97 16 16 F -0.27 -31.84 16.66 44.97 0.75 -31.09 16 17 F -0.57 -59.18 15.31 44.97 0.69 -58.49 16 18 F -0.60 -64.90 15.32 44.97 0.69 -64.21 16 19 F -0.59 -63.54 15.32 44.97 0.69 -62.85 16 20 F -0.59 -62.01 15.31 44.97 0.69 -61.32 16 21 C -0.18 -8.81 8.62 22.27 0.19 -8.62 16 22 C 0.05 0.99 9.52 22.27 0.21 1.20 16 23 H 0.10 0.35 8.06 -2.91 -0.02 0.33 16 24 H 0.13 -0.80 7.84 -2.91 -0.02 -0.82 16 25 H 0.17 -2.93 8.06 -2.91 -0.02 -2.95 16 26 H 0.21 -6.78 8.11 -2.39 -0.02 -6.80 16 27 H 0.16 -3.15 6.57 -2.38 -0.02 -3.16 16 28 H 0.27 -9.95 7.61 -2.38 -0.02 -9.96 16 29 H 0.33 -14.92 8.11 -2.39 -0.02 -14.94 16 30 H 0.22 2.19 7.62 -2.91 -0.02 2.17 16 31 H 0.13 7.73 7.40 -2.91 -0.02 7.71 16 32 H 0.13 7.69 7.40 -2.91 -0.02 7.67 16 33 H 0.24 0.34 7.62 -2.91 -0.02 0.32 16 Total: -1.00 -295.21 328.98 2.21 -292.99 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 517.034 kcal (2) G-P(sol) polarization free energy of solvation -295.207 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 221.826 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.214 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -292.993 kcal (6) G-S(sol) free energy of system = (1) + (5) 224.040 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007689994.mol2 34 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1529 C 1.310041 1 0.000000 0 0.000000 0 1 0 0 -0.2002 C 1.507005 1 119.999031 1 0.000000 0 2 1 0 0.0712 N 1.464954 1 109.472599 1 124.997906 1 3 2 1 -0.7280 C 1.464969 1 119.997837 1 84.998818 1 4 3 2 0.1666 C 1.507010 1 109.472233 1 85.002401 1 5 4 3 0.5503 O 1.219244 1 119.996003 1 -0.025623 1 6 5 4 -0.3003 O 1.219263 1 120.005190 1 180.025623 1 6 5 4 -0.2810 S 1.656024 1 120.001697 1 -94.998823 1 4 3 2 2.6788 O 1.421024 1 106.400337 1 -156.458464 1 9 4 3 -0.8843 O 1.420981 1 106.401640 1 -23.541496 1 9 4 3 -0.8832 C 1.762002 1 107.217001 1 89.998036 1 9 4 3 -0.7083 C 1.382363 1 119.997518 1 -89.728087 1 12 9 4 0.0481 C 1.382344 1 119.992324 1 180.025623 1 13 12 9 -0.1793 C 1.382315 1 120.005827 1 -0.025623 1 14 13 12 0.4776 Xx 1.810060 1 120.003558 1 179.974377 1 15 14 13 F 8.175233 1 74.489233 1 116.904819 1 2 1 3 -0.2734 F 1.609934 1 90.000876 1 134.996333 1 16 15 14 -0.5721 F 1.610049 1 89.996212 1 -45.000119 1 16 15 14 -0.6014 F 1.609924 1 89.998703 1 -135.001962 1 16 15 14 -0.5941 F 1.609972 1 89.996808 1 44.996525 1 16 15 14 -0.5924 C 1.382362 1 120.000385 1 -0.045542 1 15 14 13 -0.1792 C 1.382370 1 119.998481 1 -0.143526 1 22 15 14 0.0510 H 1.080051 1 119.998463 1 180.025623 1 1 2 3 0.1002 H 1.079954 1 120.000801 1 -0.270272 1 1 2 3 0.1265 H 1.079993 1 120.001085 1 180.025623 1 2 1 3 0.1657 H 1.089994 1 109.472495 1 -114.995602 1 3 2 1 0.2105 H 1.090059 1 109.472387 1 4.995811 1 3 2 1 0.1554 H 1.090053 1 109.473881 1 -155.002843 1 5 4 3 0.2734 H 1.089989 1 109.476066 1 -34.995182 1 5 4 3 0.3341 H 1.079930 1 120.001698 1 -0.025623 1 13 12 9 0.2166 H 1.080040 1 119.998460 1 179.974377 1 14 13 12 0.1270 H 1.079959 1 120.001496 1 180.025623 1 22 15 14 0.1339 H 1.079983 1 119.999080 1 179.974377 1 23 22 15 0.2433 0 0.000000 0 0.000000 0 0.000000 0 0 0 0