Wall clock time and date at job start Wed Jan 15 2020 09:28:02 CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010106966.mol2 40 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 13 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 = 339.380913 kcal Electronic energy + Delta-G solvation = -30570.457531 eV Core-core repulsion = 25412.210309 eV Total energy + Delta-G solvation = -5158.247221 eV Dipole moment from CM2 point charges = 20.62601 debye No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 315.135 amu Computer time = 12.34 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 -0.17 0.71 8.47 71.98 0.61 1.32 16 2 C -0.09 0.97 2.43 -10.80 -0.03 0.95 16 3 C -0.15 0.19 8.87 71.98 0.64 0.83 16 4 C -0.01 0.14 1.52 44.17 0.07 0.21 16 5 C 0.48 6.58 4.37 71.24 0.31 6.89 16 6 O -0.71 -15.02 15.16 19.04 0.29 -14.73 16 7 O -0.71 -19.54 17.03 19.06 0.32 -19.21 16 8 N -0.37 8.38 0.20 -906.04 -0.18 8.20 16 9 H 0.42 -7.97 5.98 -89.70 -0.54 -8.51 16 10 C -0.06 1.41 8.30 127.69 1.06 2.47 16 11 C 0.03 -1.07 4.59 85.56 0.39 -0.67 16 12 C -0.07 2.25 4.74 -19.87 -0.09 2.16 16 13 C -0.05 1.75 7.84 22.27 0.17 1.92 16 14 C -0.03 1.07 10.05 22.27 0.22 1.30 16 15 C -0.10 1.94 8.62 22.27 0.19 2.13 16 16 C 0.34 -3.62 4.82 22.27 0.11 -3.51 16 17 F -0.07 -1.36 16.66 44.97 0.75 -0.61 16 18 F -0.12 -0.87 15.31 44.97 0.69 -0.18 16 19 F -0.21 -2.30 15.31 44.97 0.69 -1.61 16 20 F -0.26 -2.88 15.32 44.97 0.69 -2.19 16 21 F -0.21 -1.76 15.31 44.97 0.69 -1.07 16 22 C -0.10 2.07 8.28 22.27 0.18 2.25 16 23 H 0.08 -0.39 8.14 -2.39 -0.02 -0.41 16 24 H 0.07 -0.77 6.66 -2.38 -0.02 -0.79 16 25 H 0.03 0.25 6.61 -2.39 -0.02 0.24 16 26 H 0.15 -3.47 6.10 -2.39 -0.01 -3.48 16 27 H 0.02 0.24 6.68 -2.39 -0.02 0.22 16 28 H 0.08 -0.33 8.14 -2.38 -0.02 -0.35 16 29 H 0.07 -0.26 8.14 -2.38 -0.02 -0.28 16 30 H 0.17 -2.80 8.14 -2.38 -0.02 -2.82 16 31 H 0.16 -5.13 8.11 -2.38 -0.02 -5.15 16 32 H 0.08 -0.82 6.26 -2.39 -0.01 -0.84 16 33 H 0.15 -4.88 5.93 -2.39 -0.01 -4.89 16 34 H 0.16 -5.77 5.79 -2.39 -0.01 -5.78 16 35 H 0.21 -9.24 8.02 -2.39 -0.02 -9.26 16 36 H 0.23 -10.70 7.92 -2.91 -0.02 -10.72 16 37 H 0.23 -8.48 8.06 -2.91 -0.02 -8.51 16 38 H 0.18 -2.91 7.40 -2.91 -0.02 -2.93 16 39 H 0.18 -3.36 7.40 -2.91 -0.02 -3.38 16 Total: 0.00 -87.75 322.69 6.93 -80.82 The number of atoms in the molecule is 39 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 420.198 kcal (2) G-P(sol) polarization free energy of solvation -87.749 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 332.449 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.932 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -80.817 kcal (6) G-S(sol) free energy of system = (1) + (5) 339.381 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010106966.mol2 40 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1699 C 1.529920 1 0.000000 0 0.000000 0 1 0 0 -0.0932 C 1.529986 1 109.472041 1 0.000000 0 2 1 0 -0.1506 C 1.529953 1 109.472730 1 120.000257 1 2 1 3 -0.0137 C 1.507021 1 109.471373 1 -58.295540 1 4 2 1 0.4810 O 1.219247 1 119.994485 1 90.001993 1 5 4 2 -0.7115 O 1.219195 1 120.003181 1 -90.001915 1 5 4 2 -0.7110 N 1.468997 1 109.472588 1 61.705128 1 4 2 1 -0.3655 H 1.008945 1 109.472091 1 -59.161978 1 8 4 2 0.4202 C 1.469005 1 109.474282 1 -179.164701 1 8 4 2 -0.0573 C 1.468975 1 109.470698 1 60.836940 1 8 4 2 0.0310 C 1.507005 1 109.474595 1 -174.433604 1 11 8 4 -0.0723 C 1.382066 1 120.003385 1 -89.724532 1 12 11 8 -0.0485 C 1.382575 1 120.002666 1 179.974377 1 13 12 11 -0.0346 C 1.382208 1 119.999357 1 -0.025623 1 14 13 12 -0.1031 C 1.382594 1 119.996521 1 -0.025623 1 15 14 13 0.3380 Xx 1.810038 1 119.995753 1 179.974377 1 16 15 14 F 8.132619 1 55.704706 1 -157.469784 1 2 1 3 -0.0740 F 1.609994 1 90.000170 1 -44.998822 1 17 16 15 -0.1167 F 1.610050 1 89.995620 1 135.003107 1 17 16 15 -0.2143 F 1.609976 1 89.999615 1 45.003299 1 17 16 15 -0.2555 F 1.610030 1 89.996175 1 -134.998672 1 17 16 15 -0.2135 C 1.382103 1 119.999724 1 -0.182240 1 16 15 14 -0.1048 H 1.089971 1 109.474804 1 60.000405 1 1 2 3 0.0764 H 1.090058 1 109.475306 1 180.025623 1 1 2 3 0.0715 H 1.090008 1 109.471529 1 -60.001562 1 1 2 3 0.0283 H 1.090008 1 109.471529 1 -119.998438 1 2 1 3 0.1495 H 1.089965 1 109.472630 1 59.996551 1 3 2 1 0.0202 H 1.090056 1 109.475901 1 180.025623 1 3 2 1 0.0759 H 1.090046 1 109.472055 1 -60.002333 1 3 2 1 0.0736 H 1.090072 1 109.475582 1 -178.292201 1 4 2 1 0.1688 H 1.090040 1 109.473302 1 -59.996526 1 10 8 4 0.1574 H 1.090021 1 109.469786 1 60.004226 1 10 8 4 0.0798 H 1.089940 1 109.471555 1 180.025623 1 10 8 4 0.1481 H 1.090009 1 109.475440 1 -54.427500 1 11 8 4 0.1610 H 1.090026 1 109.470395 1 65.569563 1 11 8 4 0.2094 H 1.079990 1 119.998618 1 -0.025623 1 13 12 11 0.2328 H 1.080002 1 120.002685 1 179.974377 1 14 13 12 0.2258 H 1.079935 1 120.001062 1 179.974377 1 15 14 13 0.1781 H 1.080002 1 119.998293 1 180.025623 1 23 16 15 0.1829 0 0.000000 0 0.000000 0 0.000000 0 0 0 0