Wall clock time and date at job start Mon Jan 13 2020 19:54:36 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005947790.mol2 42 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 15 H 17 N O 3 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 230.435472 kcal Electronic energy + Delta-G solvation = -35831.172462 eV Core-core repulsion = 30106.722278 eV Total energy + Delta-G solvation = -5724.450184 eV Dipole moment from CM2 point charges = 29.92563 debye Charge on system = -1 No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 354.127 amu Computer time = 46.83 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 0.07 1.11 10.27 127.77 1.31 2.43 16 2 N -0.61 -16.75 2.86 -851.13 -2.43 -19.18 16 3 C 0.15 3.23 5.53 85.63 0.47 3.70 16 4 C -0.04 -0.65 5.46 -19.87 -0.11 -0.76 16 5 C -0.06 -0.03 9.70 22.27 0.22 0.19 16 6 C -0.02 0.04 10.05 22.27 0.22 0.27 16 7 C -0.11 -1.02 8.62 22.27 0.19 -0.83 16 8 C 0.32 7.53 4.82 22.27 0.11 7.64 16 9 F -0.22 -10.66 16.66 44.97 0.75 -9.91 16 10 F -0.15 -5.27 15.31 44.97 0.69 -4.58 16 11 F -0.16 -7.36 15.31 44.97 0.69 -6.67 16 12 F -0.15 -5.41 15.32 44.97 0.69 -4.72 16 13 F -0.18 -7.53 15.31 44.97 0.69 -6.84 16 14 C -0.12 -3.01 8.28 22.27 0.18 -2.83 16 15 C 0.55 22.41 5.76 87.66 0.51 22.91 16 16 O -0.58 -29.55 12.07 -3.04 -0.04 -29.58 16 17 C -0.16 -6.03 5.00 -11.54 -0.06 -6.09 16 18 H 0.17 4.28 6.44 -2.39 -0.02 4.27 16 19 C -0.19 -9.20 5.86 -11.52 -0.07 -9.27 16 20 H 0.13 5.41 8.05 -2.39 -0.02 5.39 16 21 C 0.50 33.42 5.64 71.23 0.40 33.82 16 22 O -0.72 -50.64 16.93 19.04 0.32 -50.32 16 23 O -0.74 -55.53 16.83 19.06 0.32 -55.21 16 24 C -0.09 -3.83 2.70 -52.16 -0.14 -3.97 16 25 C -0.09 -4.69 7.77 71.98 0.56 -4.13 16 26 C -0.10 -2.98 9.85 71.98 0.71 -2.28 16 27 H 0.05 0.94 8.14 -2.39 -0.02 0.92 16 28 H 0.08 1.13 6.00 -2.38 -0.01 1.12 16 29 H 0.13 0.33 8.06 -2.39 -0.02 0.31 16 30 H 0.05 1.78 7.37 -2.39 -0.02 1.76 16 31 H 0.16 1.68 8.02 -2.39 -0.02 1.66 16 32 H 0.22 -2.25 8.05 -2.91 -0.02 -2.27 16 33 H 0.24 -3.31 8.06 -2.91 -0.02 -3.33 16 34 H 0.19 1.36 7.40 -2.91 -0.02 1.34 16 35 H 0.13 4.89 6.93 -2.91 -0.02 4.87 16 36 H 0.03 1.61 4.86 -2.39 -0.01 1.60 16 37 H 0.05 2.46 7.25 -2.38 -0.02 2.45 16 38 H 0.05 2.25 7.92 -2.39 -0.02 2.24 16 39 H 0.06 1.85 7.92 -2.38 -0.02 1.83 16 40 H 0.08 2.01 8.14 -2.39 -0.02 1.99 16 41 H 0.08 1.96 7.90 -2.39 -0.02 1.94 16 Total: -1.00 -124.02 358.43 5.87 -118.15 The number of atoms in the molecule is 41 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 348.583 kcal (2) G-P(sol) polarization free energy of solvation -124.017 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 224.565 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.870 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -118.147 kcal (6) G-S(sol) free energy of system = (1) + (5) 230.435 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005947790.mol2 42 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 0.0715 N 1.465058 1 0.000000 0 0.000000 0 1 0 0 -0.6076 C 1.464962 1 119.997588 1 0.000000 0 2 1 0 0.1501 C 1.506946 1 109.473901 1 89.996890 1 3 2 1 -0.0439 C 1.382135 1 120.001487 1 -89.730666 1 4 3 2 -0.0571 C 1.382565 1 119.998890 1 179.974377 1 5 4 3 -0.0221 C 1.382068 1 120.002955 1 -0.025623 1 6 5 4 -0.1057 C 1.382556 1 120.002141 1 -0.031071 1 7 6 5 0.3203 Xx 1.809978 1 120.004776 1 179.974377 1 8 7 6 F 7.256124 1 136.057604 1 81.642433 1 2 1 3 -0.2230 F 1.610002 1 90.000718 1 -44.991797 1 9 8 7 -0.1531 F 1.609969 1 90.000924 1 135.005273 1 9 8 7 -0.1644 F 1.610012 1 89.995972 1 45.005226 1 9 8 7 -0.1538 F 1.610012 1 90.004028 1 -134.994774 1 9 8 7 -0.1754 C 1.382142 1 119.996637 1 -0.175331 1 8 7 6 -0.1200 C 1.347714 1 120.000844 1 179.974377 1 2 1 3 0.5452 O 1.212829 1 120.000618 1 180.025623 1 16 2 1 -0.5753 C 1.507005 1 120.002158 1 0.025623 1 16 2 1 -0.1587 H 1.090033 1 115.550435 1 -34.415624 1 18 16 2 0.1664 C 1.530027 1 117.497394 1 111.252915 1 18 16 2 -0.1902 H 1.089975 1 117.494604 1 -145.020741 1 20 18 16 0.1298 C 1.506940 1 117.499890 1 -0.025623 1 20 18 16 0.5037 O 1.219249 1 120.002237 1 -51.388687 1 22 20 18 -0.7214 O 1.219189 1 119.996934 1 128.607137 1 22 20 18 -0.7377 C 1.529945 1 117.500979 1 179.912838 1 18 16 2 -0.0906 C 1.529992 1 117.505470 1 -0.025623 1 25 18 16 -0.0928 C 1.530004 1 117.504010 1 145.014404 1 25 18 16 -0.1008 H 1.090012 1 109.470596 1 90.006885 1 1 2 3 0.0471 H 1.090045 1 109.470734 1 -149.998228 1 1 2 3 0.0815 H 1.090003 1 109.472123 1 -29.997402 1 1 2 3 0.1266 H 1.090014 1 109.470569 1 -149.997956 1 3 2 1 0.0543 H 1.089990 1 109.473335 1 -30.002359 1 3 2 1 0.1561 H 1.080002 1 119.997987 1 -0.025623 1 5 4 3 0.2246 H 1.080051 1 120.000055 1 179.974377 1 6 5 4 0.2440 H 1.080051 1 120.005759 1 179.974377 1 7 6 5 0.1933 H 1.080051 1 120.001786 1 179.974377 1 15 8 7 0.1348 H 1.090024 1 109.473118 1 -59.996325 1 26 25 18 0.0252 H 1.090051 1 109.468689 1 59.997814 1 26 25 18 0.0493 H 1.089972 1 109.475722 1 180.025623 1 26 25 18 0.0477 H 1.090052 1 109.472140 1 179.974377 1 27 25 18 0.0619 H 1.089969 1 109.473557 1 -60.003168 1 27 25 18 0.0822 H 1.089996 1 109.468165 1 60.001539 1 27 25 18 0.0780 0 0.000000 0 0.000000 0 0.000000 0 0 0 0