Wall clock time and date at job start Mon Jan 13 2020 21:19:38 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. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 F 2 Xx 1.61002 * 1 3 2 F 1.60995 * 179.97438 * 2 1 4 3 F 1.60997 * 89.99692 * 0.44889 * 2 1 3 5 4 F 1.61004 * 90.00059 * 180.44894 * 2 1 3 6 5 F 1.60997 * 89.99820 * 90.44899 * 2 1 3 7 6 C 1.81000 * 89.99736 * 270.44929 * 2 1 3 8 7 C 1.38331 * 119.87647 * 315.26751 * 7 2 1 9 8 C 1.38014 * 120.12321 * 180.02562 * 8 7 2 10 9 C 1.39373 * 119.87353 * 0.02562 * 9 8 7 11 10 C 1.48326 * 120.12233 * 180.02562 * 10 9 8 12 11 C 1.39849 * 120.43908 * 180.27325 * 11 10 9 13 12 C 1.38189 * 118.40288 * 180.02562 * 12 11 10 14 13 C 1.39362 * 119.19863 * 0.02562 * 13 12 11 15 14 C 1.48365 * 119.59310 * 180.02562 * 14 13 12 16 15 N 1.32895 * 126.66563 * 0.31101 * 15 14 13 17 16 N 1.28935 * 107.54519 * 179.97438 * 16 15 14 18 17 N 1.28731 * 109.12021 * 359.97438 * 17 16 15 19 18 N 1.28934 * 109.12475 * 359.75039 * 18 17 16 20 19 N 1.32709 * 120.81434 * 0.02562 * 14 13 12 21 20 C 1.31569 * 121.74468 * 359.69625 * 20 14 13 22 21 C 1.39366 * 119.75521 * 359.97438 * 10 9 8 23 22 C 1.38016 * 119.87346 * 359.72647 * 22 10 9 24 23 H 1.07990 * 119.93658 * 359.97438 * 8 7 2 25 24 H 1.08002 * 120.06028 * 179.97438 * 9 8 7 26 25 H 1.07993 * 120.80157 * 359.97438 * 12 11 10 27 26 H 1.08001 * 120.40232 * 179.97438 * 13 12 11 28 27 H 1.07999 * 119.64067 * 180.02562 * 21 20 14 29 28 H 1.07997 * 120.06750 * 179.97438 * 22 10 9 30 29 H 1.08000 * 119.94012 * 179.97438 * 23 22 10 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 9 0.0000 0.0000 0.0000 2 9 3.2200 0.0007 0.0000 3 9 1.6099 -1.6099 -0.0126 4 9 1.6100 1.6100 0.0126 5 9 1.6100 0.0126 -1.6099 6 6 1.6099 -0.0142 1.8099 7 6 0.7578 0.8246 2.5056 8 6 0.7539 0.8183 3.8857 9 6 1.6110 -0.0348 4.5785 10 6 1.6110 -0.0465 6.0617 11 6 2.4723 -0.8958 6.7635 12 6 2.4369 -0.8727 8.1448 13 6 1.5503 -0.0108 8.7878 14 6 1.5053 0.0215 10.2704 15 7 2.2468 -0.7019 11.1028 16 7 1.9070 -0.3815 12.3046 17 7 0.9831 0.5137 12.2570 18 7 0.7204 0.7846 11.0241 19 7 0.7459 0.7813 8.0903 20 6 0.7546 0.7914 6.7746 21 6 2.4674 -0.8777 3.8724 22 6 2.4584 -0.8675 2.4923 23 1 0.0950 1.4861 1.9677 24 1 0.0885 1.4739 4.4278 25 1 3.1484 -1.5545 6.2388 26 1 3.0877 -1.5154 8.7191 27 1 0.0854 1.4502 6.2411 28 1 3.1340 -1.5405 4.4041 29 1 3.1219 -1.5199 1.9441 RHF calculation, no. of doubly occupied orbitals= 58 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300020064079.mol2 30 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 21:19:38 Heat of formation + Delta-G solvation = 456.048279 kcal Electronic energy + Delta-G solvation = -26409.141742 eV Core-core repulsion = 21342.526091 eV Total energy + Delta-G solvation = -5066.615651 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 316.062 amu Computer time = 7.84 seconds Orbital eigenvalues (eV) -44.29207 -44.18150 -44.06769 -44.00812 -43.48265 -43.44036 -41.67024 -40.32239 -34.95973 -33.67029 -33.03694 -32.69817 -32.01477 -29.67080 -25.69455 -25.42920 -23.65207 -23.10830 -22.45399 -21.86412 -18.79200 -17.86994 -17.53306 -16.59171 -16.48643 -16.26003 -15.75876 -15.38075 -15.32133 -15.22282 -14.99870 -14.89628 -14.65550 -14.49492 -14.28835 -14.15793 -14.07728 -14.04000 -13.95675 -13.76907 -13.73804 -13.58094 -13.52420 -13.06970 -12.69366 -12.55960 -12.18540 -11.82245 -11.80305 -11.44915 -11.36453 -10.86608 -10.84892 -10.84485 -10.72463 -10.41328 -10.41078 -9.19984 -5.17432 -4.72893 -3.04734 -1.12700 -0.34895 0.09904 0.36683 1.80300 2.01285 2.22914 2.76416 2.88490 3.04826 3.06409 3.13436 3.36302 3.58710 3.65199 3.80908 4.06257 4.18547 4.24770 4.41788 4.51038 4.55468 4.71782 4.86988 4.92593 5.01568 5.09814 5.22761 5.44587 5.53344 5.73792 6.09620 7.02150 8.84756 Molecular weight = 316.06amu Principal moments of inertia in cm(-1) A = 0.040747 B = 0.002582 C = 0.002499 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 687.002391 B =10843.051167 C =11202.861982 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 F -0.162 7.162 2 F -0.161 7.161 3 F -0.162 7.162 4 F -0.162 7.162 5 F -0.219 7.219 6 C 0.326 3.674 7 C -0.101 4.101 8 C -0.042 4.042 9 C 0.001 3.999 10 C -0.113 4.113 11 C -0.031 4.031 12 C -0.151 4.151 13 C 0.223 3.777 14 C 0.081 3.919 15 N -0.372 5.372 16 N -0.207 5.207 17 N -0.214 5.214 18 N -0.369 5.369 19 N -0.501 5.501 20 C 0.126 3.874 21 C -0.039 4.039 22 C -0.100 4.100 23 H 0.193 0.807 24 H 0.209 0.791 25 H 0.197 0.803 26 H 0.143 0.857 27 H 0.200 0.800 28 H 0.215 0.785 29 H 0.195 0.805 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.450 -2.224 -21.574 21.826 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 F -0.161 7.161 2 F -0.160 7.160 3 F -0.160 7.160 4 F -0.160 7.160 5 F -0.219 7.219 6 C 0.321 3.679 7 C -0.118 4.118 8 C -0.059 4.059 9 C 0.000 4.000 10 C -0.116 4.116 11 C -0.056 4.056 12 C -0.173 4.173 13 C 0.087 3.913 14 C -0.199 4.199 15 N -0.238 5.238 16 N -0.198 5.198 17 N -0.206 5.206 18 N -0.234 5.234 19 N -0.211 5.211 20 C -0.035 4.035 21 C -0.055 4.055 22 C -0.118 4.118 23 H 0.210 0.790 24 H 0.225 0.775 25 H 0.214 0.786 26 H 0.161 0.839 27 H 0.216 0.784 28 H 0.232 0.768 29 H 0.212 0.788 Dipole moment (debyes) X Y Z Total from point charges 1.842 -1.643 -19.853 20.006 hybrid contribution 0.399 -0.380 -2.122 2.193 sum 2.241 -2.022 -21.976 22.182 Atomic orbital electron populations 1.99920 1.41581 1.81131 1.93446 1.99920 1.41324 1.81064 1.93678 1.99920 1.81296 1.41279 1.93545 1.99920 1.80909 1.41608 1.93610 2.00000 1.60920 1.60994 1.99946 1.27922 1.05597 1.05605 0.28736 1.21933 0.99031 0.99266 0.91609 1.21772 0.99064 0.98969 0.86121 1.19037 0.94714 0.94759 0.91515 1.19498 1.00203 1.00350 0.91597 1.22027 0.96064 0.95885 0.91632 1.22056 0.99353 0.99496 0.96427 1.18360 0.92822 0.92967 0.87174 1.24300 0.99458 0.99988 0.96130 1.74796 1.26154 1.25976 0.96921 1.77897 1.12610 1.13466 1.15813 1.77954 1.14282 1.14499 1.13858 1.74970 1.25452 1.25057 0.97916 1.67522 1.22077 1.21499 1.09983 1.23596 0.96044 0.95965 0.87865 1.21815 0.98918 0.98949 0.85848 1.21982 0.99057 0.98837 0.91882 0.79047 0.77455 0.78636 0.83910 0.78375 0.76842 0.78830 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 176. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. 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 F -0.16 -4.40 15.29 44.97 0.69 -3.72 15 2 F -0.16 -4.32 15.30 44.97 0.69 -3.63 15 3 F -0.16 -4.34 15.31 44.97 0.69 -3.65 15 4 F -0.16 -4.40 15.31 44.97 0.69 -3.71 15 5 F -0.22 -8.12 16.66 44.97 0.75 -7.37 15 6 C 0.33 3.88 4.83 22.31 0.11 3.99 15 7 C -0.10 -0.63 8.60 22.24 0.19 -0.43 15 8 C -0.04 -0.08 9.44 22.49 0.21 0.13 15 9 C 0.00 0.00 5.88 -20.05 -0.12 -0.12 15 10 C -0.11 -1.31 5.90 -19.92 -0.12 -1.43 15 11 C -0.03 -0.42 9.52 22.65 0.22 -0.21 15 12 C -0.15 -4.10 9.72 22.53 0.22 -3.88 15 13 C 0.22 8.67 6.75 41.98 0.28 8.96 15 14 C 0.08 4.27 8.02 137.37 1.10 5.37 15 15 N -0.37 -20.78 12.12 -52.26 -0.63 -21.41 15 16 N -0.21 -12.49 13.45 37.02 0.50 -11.99 15 17 N -0.21 -13.22 13.45 37.02 0.50 -12.73 15 18 N -0.37 -21.80 12.45 -52.26 -0.65 -22.45 15 19 N -0.50 -16.98 10.27 -183.98 -1.89 -18.87 15 20 C 0.13 2.33 10.59 85.02 0.90 3.24 15 21 C -0.04 -0.02 9.44 22.49 0.21 0.19 15 22 C -0.10 -0.53 8.60 22.24 0.19 -0.34 15 23 H 0.19 1.00 7.38 -2.92 -0.02 0.98 15 24 H 0.21 -0.73 6.23 -2.91 -0.02 -0.75 15 25 H 0.20 0.39 6.31 -2.91 -0.02 0.37 15 26 H 0.14 4.02 7.86 -2.91 -0.02 3.99 15 27 H 0.20 1.76 6.21 -2.91 -0.02 1.75 15 28 H 0.22 -1.37 6.26 -2.91 -0.02 -1.38 15 29 H 0.19 0.76 7.38 -2.91 -0.02 0.74 15 Total: -1.00 -92.95 284.55 4.59 -88.37 By element: Atomic # 1 Polarization: 5.83 SS G_CDS: -0.14 Total: 5.69 kcal Atomic # 6 Polarization: 12.05 SS G_CDS: 3.40 Total: 15.46 kcal Atomic # 7 Polarization: -85.26 SS G_CDS: -2.18 Total: -87.44 kcal Atomic # 9 Polarization: -25.58 SS G_CDS: 3.50 Total: -22.08 kcal Total: -92.95 4.59 -88.37 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300020064079.mol2 30 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 544.415 kcal (2) G-P(sol) polarization free energy of solvation -92.952 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 451.463 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.585 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -88.367 kcal (6) G-S(sol) free energy of system = (1) + (5) 456.048 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.84 seconds