Wall clock time and date at job start Wed Jan 15 2020 11:10:01 CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010613839.mol2 44 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 17 H 18 N O 2 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 364.831365 kcal Electronic energy + Delta-G solvation = -37062.399902 eV Core-core repulsion = 31392.351733 eV Total energy + Delta-G solvation = -5670.048169 eV Dipole moment from CM2 point charges = 36.13733 debye No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 363.135 amu Computer time = 47.85 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 2.24 8.28 127.69 1.06 3.30 16 2 N -0.41 10.39 0.47 -931.65 -0.44 9.95 16 3 H 0.41 -3.98 4.64 -89.69 -0.42 -4.40 16 4 C 0.04 -1.31 4.81 85.56 0.41 -0.89 16 5 C -0.08 1.98 4.73 -19.86 -0.09 1.89 16 6 C -0.04 1.28 7.94 22.27 0.18 1.46 16 7 C -0.03 0.93 10.05 22.27 0.22 1.15 16 8 C -0.10 1.13 8.62 22.27 0.19 1.32 16 9 C 0.31 0.37 4.82 22.27 0.11 0.47 16 10 F -0.22 -7.74 16.66 44.97 0.75 -6.99 16 11 F -0.16 -2.97 15.31 44.97 0.69 -2.28 16 12 F -0.13 -4.10 15.31 44.97 0.69 -3.41 16 13 F -0.17 -3.85 15.32 44.97 0.69 -3.17 16 14 F -0.17 -4.00 15.31 44.97 0.69 -3.31 16 15 C -0.11 0.66 8.28 22.27 0.18 0.84 16 16 C 0.04 -1.16 4.25 85.56 0.36 -0.80 16 17 C -0.15 1.81 4.48 -19.87 -0.09 1.72 16 18 C -0.07 1.12 8.34 22.27 0.19 1.31 16 19 C -0.14 1.16 10.05 22.27 0.22 1.39 16 20 C -0.11 -0.09 10.05 22.27 0.22 0.14 16 21 C -0.15 -1.16 9.70 22.27 0.22 -0.95 16 22 C -0.03 -0.10 4.36 -19.87 -0.09 -0.19 16 23 C -0.17 -1.83 5.39 29.10 0.16 -1.67 16 24 C 0.47 11.92 6.20 71.23 0.44 12.36 16 25 O -0.70 -19.75 15.84 19.06 0.30 -19.45 16 26 O -0.73 -27.13 18.00 19.01 0.34 -26.79 16 27 H 0.10 -2.64 6.07 -2.39 -0.01 -2.65 16 28 H 0.11 -3.69 6.29 -2.39 -0.02 -3.71 16 29 H 0.20 -9.47 8.02 -2.38 -0.02 -9.49 16 30 H 0.14 -4.41 7.96 -2.39 -0.02 -4.43 16 31 H 0.24 -11.79 7.97 -2.39 -0.02 -11.81 16 32 H 0.25 -12.22 7.95 -2.91 -0.02 -12.25 16 33 H 0.24 -8.45 8.06 -2.91 -0.02 -8.47 16 34 H 0.18 -1.70 7.40 -2.91 -0.02 -1.72 16 35 H 0.15 0.44 7.40 -2.91 -0.02 0.42 16 36 H 0.21 -8.79 7.98 -2.39 -0.02 -8.80 16 37 H 0.13 -3.30 6.20 -2.39 -0.01 -3.31 16 38 H 0.19 -5.55 8.05 -2.91 -0.02 -5.58 16 39 H 0.15 -1.98 8.06 -2.91 -0.02 -2.01 16 40 H 0.12 -0.06 8.06 -2.91 -0.02 -0.09 16 41 H 0.09 1.13 8.06 -2.91 -0.02 1.10 16 42 H 0.06 0.99 8.08 -2.39 -0.02 0.97 16 43 H 0.11 0.16 6.13 -2.38 -0.01 0.14 16 Total: 0.00 -115.52 364.91 6.85 -108.67 The number of atoms in the molecule is 43 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 473.502 kcal (2) G-P(sol) polarization free energy of solvation -115.522 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 357.980 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.851 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -108.671 kcal (6) G-S(sol) free energy of system = (1) + (5) 364.831 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010613839.mol2 44 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0683 N 1.468981 1 0.000000 0 0.000000 0 1 0 0 -0.4071 H 1.008999 1 109.470364 1 0.000000 0 2 1 0 0.4102 C 1.468991 1 109.469016 1 -119.997626 1 2 1 3 0.0393 C 1.507004 1 109.472051 1 65.001285 1 4 2 1 -0.0818 C 1.382192 1 119.996791 1 -89.728097 1 5 4 2 -0.0386 C 1.382595 1 119.995834 1 179.974377 1 6 5 4 -0.0345 C 1.382090 1 120.004270 1 -0.025623 1 7 6 5 -0.1019 C 1.382650 1 119.998441 1 -0.026177 1 8 7 6 0.3092 Xx 1.810018 1 119.999769 1 179.974377 1 9 8 7 F 7.257879 1 111.431995 1 -51.800558 1 2 1 3 -0.2237 F 1.610043 1 89.997090 1 -45.000612 1 10 9 8 -0.1586 F 1.609934 1 89.999868 1 135.000353 1 10 9 8 -0.1345 F 1.610027 1 90.000967 1 44.997202 1 10 9 8 -0.1731 F 1.610020 1 89.999325 1 -134.999259 1 10 9 8 -0.1743 C 1.382119 1 119.999517 1 -0.186033 1 9 8 7 -0.1131 C 1.468986 1 109.472794 1 120.002716 1 2 1 3 0.0438 C 1.507032 1 109.469755 1 -65.825889 1 17 2 1 -0.1471 C 1.382115 1 120.001604 1 98.549486 1 18 17 2 -0.0685 C 1.382482 1 120.000123 1 180.025623 1 19 18 17 -0.1397 C 1.382167 1 120.002848 1 -0.025623 1 20 19 18 -0.1083 C 1.382579 1 119.996852 1 -0.025623 1 21 20 19 -0.1525 C 1.382179 1 119.999702 1 -0.184275 1 22 21 20 -0.0334 C 1.506974 1 119.999649 1 179.974377 1 23 22 21 -0.1666 C 1.506931 1 109.472667 1 -90.522045 1 24 23 22 0.4734 O 1.219173 1 120.002548 1 6.328020 1 25 24 23 -0.7033 O 1.219328 1 119.997867 1 -173.673444 1 25 24 23 -0.7313 H 1.090026 1 109.473987 1 -65.157743 1 1 2 3 0.1015 H 1.089941 1 109.475464 1 54.846898 1 1 2 3 0.1139 H 1.090078 1 109.473424 1 174.844202 1 1 2 3 0.1964 H 1.089988 1 109.472546 1 -175.004496 1 4 2 1 0.1418 H 1.090024 1 109.472070 1 -55.000194 1 4 2 1 0.2383 H 1.079944 1 120.000404 1 -0.025623 1 6 5 4 0.2539 H 1.079982 1 119.995884 1 179.974377 1 7 6 5 0.2363 H 1.079980 1 120.005171 1 179.974377 1 8 7 6 0.1796 H 1.079961 1 120.000627 1 179.974377 1 16 9 8 0.1522 H 1.090018 1 109.470067 1 54.172041 1 17 2 1 0.2119 H 1.089951 1 109.472355 1 174.169445 1 17 2 1 0.1304 H 1.080057 1 120.000048 1 -0.025623 1 19 18 17 0.1918 H 1.080023 1 120.001095 1 179.974377 1 20 19 18 0.1511 H 1.079990 1 120.002498 1 179.974377 1 21 20 19 0.1240 H 1.079961 1 119.998064 1 179.974377 1 22 21 20 0.0885 H 1.090032 1 109.469709 1 29.476435 1 24 23 22 0.0621 H 1.090048 1 109.470613 1 149.472167 1 24 23 22 0.1102 0 0.000000 0 0.000000 0 0.000000 0 0 0 0