Wall clock time and date at job start Mon Jan 13 2020 20:28:06 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 O 2 2 C 1.21551 * 1 3 3 C 1.47850 * 120.00044 * 2 1 4 4 C 1.39571 * 120.14574 * 218.54101 * 3 2 1 5 5 C 1.37951 * 119.85584 * 180.02562 * 4 3 2 6 6 C 1.38362 * 120.14126 * 0.02562 * 5 4 3 7 Xx 1.81004 * 119.85046 * 179.97438 * 6 5 4 8 7 F 7.66767 * 120.00294 * 0.02562 * 2 1 3 9 8 F 1.61000 * 89.99883 * 134.99825 * 7 6 5 10 9 F 1.61000 * 90.00117 * 314.99825 * 7 6 5 11 10 F 1.61003 * 90.00046 * 224.99788 * 7 6 5 12 11 F 1.61001 * 90.00245 * 44.99979 * 7 6 5 13 12 C 1.38356 * 120.29619 * 359.97384 * 6 5 4 14 13 C 1.37957 * 120.14089 * 359.72303 * 13 6 5 15 14 N 1.34777 * 120.00053 * 179.72594 * 2 1 3 16 15 C 1.47079 * 120.88311 * 186.09700 * 15 2 1 17 16 C 1.53234 * 108.52371 * 128.81826 * 16 15 2 18 17 N 1.46896 * 109.34274 * 53.83224 * 17 16 15 19 18 C 1.38170 * 111.00385 * 172.74939 * 18 17 16 20 19 N 1.33228 * 126.71710 * 0.31193 * 19 18 17 21 20 N 1.28923 * 107.50115 * 179.97438 * 20 19 18 22 21 N 1.28711 * 109.21906 * 359.97438 * 21 20 19 23 22 N 1.28929 * 109.21229 * 359.75156 * 22 21 20 24 23 C 1.46901 * 111.26350 * 296.89857 * 18 17 16 25 24 C 1.47081 * 120.88227 * 5.81841 * 15 2 1 26 25 H 1.08002 * 120.07336 * 359.97438 * 4 3 2 27 26 H 1.08001 * 119.92991 * 179.97438 * 5 4 3 28 27 H 1.08002 * 119.92950 * 179.97438 * 13 6 5 29 28 H 1.07999 * 120.07488 * 179.97438 * 14 13 6 30 29 H 1.09001 * 109.63011 * 248.52894 * 16 15 2 31 30 H 1.09010 * 109.62631 * 9.10421 * 16 15 2 32 31 H 1.09007 * 109.49456 * 173.79222 * 17 16 15 33 32 H 1.09004 * 109.49057 * 293.87174 * 17 16 15 34 33 H 1.09004 * 109.49188 * 183.06696 * 24 18 17 35 34 H 1.09002 * 109.49330 * 303.13706 * 24 18 17 36 35 H 1.08998 * 109.71565 * 351.03194 * 25 15 2 37 36 H 1.09000 * 109.29469 * 111.45626 * 25 15 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2155 0.0000 0.0000 3 6 1.9548 1.2804 0.0000 4 6 3.1228 1.4154 -0.7520 5 6 3.8081 2.6126 -0.7472 6 6 3.3402 3.6781 0.0013 7 9 5.0497 6.6402 0.0030 8 9 2.8609 6.0458 -0.1781 9 9 5.6310 4.4445 0.1828 10 9 4.0893 5.3346 1.6023 11 9 4.4027 5.1558 -1.5975 12 6 2.1830 3.5509 0.7490 13 6 1.4848 2.3611 0.7480 14 7 1.8894 -1.1672 0.0056 15 6 3.3538 -1.1928 0.1398 16 6 3.7227 -2.1655 1.2648 17 7 3.1001 -3.4702 1.0036 18 6 3.5390 -4.4183 1.9077 19 7 4.4027 -4.2289 2.9043 20 7 4.5463 -5.3566 3.5124 21 7 3.8097 -6.2434 2.9401 22 7 3.1763 -5.6992 1.9578 23 6 1.6344 -3.3724 1.0130 24 6 1.1793 -2.4495 -0.1163 25 1 3.4897 0.5841 -1.3357 26 1 4.7123 2.7183 -1.3284 27 1 1.8233 4.3863 1.3315 28 1 0.5819 2.2629 1.3323 29 1 3.8015 -1.5282 -0.7957 30 1 3.7165 -0.1945 0.3852 31 1 4.8059 -2.2810 1.3053 32 1 3.3623 -1.7746 2.2164 33 1 1.2029 -4.3633 0.8709 34 1 1.3031 -2.9648 1.9681 35 1 0.1046 -2.2831 -0.0426 36 1 1.4174 -2.9030 -1.0784 RHF calculation, no. of doubly occupied orbitals= 66 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) O: (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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019931611.mol2 37 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 20:28:06 Heat of formation + Delta-G solvation = 455.955321 kcal Electronic energy + Delta-G solvation = -33164.863481 eV Core-core repulsion = 27503.975120 eV Total energy + Delta-G solvation = -5660.888361 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 351.104 amu Computer time = 37.87 seconds Orbital eigenvalues (eV) -43.27917 -43.12324 -43.07288 -42.96881 -42.68553 -41.54924 -41.12549 -39.63092 -37.98337 -34.90855 -32.76178 -32.46582 -31.21879 -30.55312 -29.30685 -26.84935 -24.56689 -24.32423 -23.57232 -21.89732 -20.56403 -20.47775 -19.59740 -18.10986 -17.18958 -16.57780 -16.17899 -15.77871 -15.70938 -15.47358 -15.05113 -14.98172 -14.57474 -14.47376 -14.17075 -14.00455 -13.83758 -13.65085 -13.42777 -13.26054 -13.16012 -13.05995 -13.04314 -12.90883 -12.81503 -12.68194 -12.64228 -12.48955 -12.42168 -12.34860 -11.70223 -11.48842 -11.35071 -11.16833 -10.89381 -10.61145 -10.49478 -10.36395 -10.25669 -10.22249 -9.43634 -9.22687 -8.86398 -8.52996 -8.49122 -7.09552 -4.20034 -3.69330 -2.73751 -0.64612 -0.20019 1.74851 2.24447 2.52860 3.04665 3.30698 3.49188 3.70099 3.71345 3.80087 4.29636 4.33421 4.37845 4.53010 4.61424 4.69515 4.71553 4.88005 4.96252 5.05193 5.12580 5.13446 5.31751 5.40459 5.55405 5.85484 5.97612 6.01474 6.14792 6.54367 6.75017 6.93817 7.50107 7.66267 7.82142 8.17578 8.49088 11.18854 Molecular weight = 351.10amu Principal moments of inertia in cm(-1) A = 0.017334 B = 0.002668 C = 0.002460 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1614.906717 B =10493.559862 C =11379.846312 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.521 6.521 2 C 0.561 3.439 3 C -0.106 4.106 4 C -0.037 4.037 5 C -0.112 4.112 6 C 0.383 3.617 7 F -0.133 7.133 8 F -0.168 7.168 9 F -0.162 7.162 10 F -0.164 7.164 11 F -0.169 7.169 12 C -0.111 4.111 13 C -0.012 4.012 14 N -0.597 5.597 15 C 0.095 3.905 16 C 0.058 3.942 17 N -0.432 5.432 18 C 0.224 3.776 19 N -0.407 5.407 20 N -0.187 5.187 21 N -0.187 5.187 22 N -0.385 5.385 23 C 0.051 3.949 24 C 0.120 3.880 25 H 0.187 0.813 26 H 0.188 0.812 27 H 0.186 0.814 28 H 0.186 0.814 29 H 0.090 0.910 30 H 0.091 0.909 31 H 0.099 0.901 32 H 0.046 0.954 33 H 0.101 0.899 34 H 0.037 0.963 35 H 0.101 0.899 36 H 0.085 0.915 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.051 17.186 -10.055 20.810 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 O -0.398 6.398 2 C 0.347 3.653 3 C -0.109 4.109 4 C -0.055 4.055 5 C -0.129 4.129 6 C 0.377 3.623 7 F -0.133 7.133 8 F -0.166 7.166 9 F -0.160 7.160 10 F -0.162 7.162 11 F -0.167 7.167 12 C -0.128 4.128 13 C -0.030 4.030 14 N -0.330 5.330 15 C -0.027 4.027 16 C -0.072 4.072 17 N -0.157 5.157 18 C -0.146 4.146 19 N -0.275 5.275 20 N -0.179 5.179 21 N -0.179 5.179 22 N -0.252 5.252 23 C -0.078 4.078 24 C -0.002 4.002 25 H 0.203 0.797 26 H 0.205 0.795 27 H 0.203 0.797 28 H 0.203 0.797 29 H 0.108 0.892 30 H 0.109 0.891 31 H 0.118 0.882 32 H 0.064 0.936 33 H 0.119 0.881 34 H 0.055 0.945 35 H 0.119 0.881 36 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges -6.221 16.197 -9.792 19.923 hybrid contribution 0.456 2.131 0.199 2.188 sum -5.765 18.328 -9.593 21.475 Atomic orbital electron populations 1.90863 1.12535 1.86601 1.49759 1.17754 0.86960 0.82712 0.77885 1.20630 0.95660 0.96280 0.98321 1.21816 0.92001 0.93693 0.98019 1.21705 1.04534 0.86584 1.00077 1.27019 0.82583 0.50255 1.02449 1.99999 1.49688 1.95727 1.67838 1.99920 1.34291 1.92873 1.89526 1.99922 1.54866 1.72942 1.88254 1.99920 1.70387 1.98171 1.47704 1.99922 1.84806 1.85553 1.46466 1.21703 0.90879 1.00205 1.00017 1.21436 0.98620 0.86036 0.96876 1.48211 1.08349 1.05990 1.70407 1.22474 0.78829 1.00469 1.00958 1.22253 1.01539 0.87680 0.95707 1.58415 1.05980 1.04923 1.46347 1.23893 1.02733 0.91678 0.96343 1.75106 1.22273 1.22069 1.08085 1.77867 1.21346 0.94742 1.23944 1.77944 1.09088 1.25804 1.05110 1.75010 1.26419 1.05033 1.18760 1.22423 0.87710 1.00838 0.96866 1.21862 0.97761 0.80823 0.99764 0.79658 0.79496 0.79722 0.79683 0.89198 0.89054 0.88246 0.93559 0.88098 0.94469 0.88094 0.89654 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 739. 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 O -0.52 -6.20 16.35 5.32 0.09 -6.11 16 2 C 0.56 4.93 7.35 -12.33 -0.09 4.84 16 3 C -0.11 -0.57 5.16 -104.97 -0.54 -1.11 16 4 C -0.04 -0.13 7.41 -39.19 -0.29 -0.42 16 5 C -0.11 -0.51 8.60 -39.64 -0.34 -0.85 16 6 C 0.38 2.78 4.83 -39.49 -0.19 2.59 16 7 F -0.13 -2.31 16.66 2.25 0.04 -2.27 16 8 F -0.17 -2.27 15.29 2.25 0.03 -2.24 16 9 F -0.16 -2.23 15.30 2.25 0.03 -2.19 16 10 F -0.16 -2.26 15.30 2.25 0.03 -2.23 16 11 F -0.17 -2.29 15.30 2.25 0.03 -2.25 16 12 C -0.11 -0.54 8.60 -39.64 -0.34 -0.88 16 13 C -0.01 -0.05 9.63 -39.19 -0.38 -0.43 16 14 N -0.60 -5.66 3.02 -173.85 -0.52 -6.19 16 15 C 0.10 0.81 4.98 -3.61 -0.02 0.79 16 16 C 0.06 0.85 5.06 -3.71 -0.02 0.83 16 17 N -0.43 -8.10 4.68 -175.03 -0.82 -8.92 16 18 C 0.22 5.67 7.49 -321.26 -2.40 3.26 16 19 N -0.41 -11.23 11.50 29.97 0.34 -10.89 16 20 N -0.19 -5.58 13.45 60.35 0.81 -4.76 16 21 N -0.19 -5.61 13.45 60.35 0.81 -4.80 16 22 N -0.39 -10.84 12.18 29.97 0.37 -10.48 16 23 C 0.05 0.81 5.53 -3.94 -0.02 0.78 16 24 C 0.12 1.34 6.58 -3.84 -0.03 1.31 16 25 H 0.19 0.23 6.41 -52.49 -0.34 -0.11 16 26 H 0.19 0.66 7.38 -52.49 -0.39 0.28 16 27 H 0.19 0.74 7.38 -52.49 -0.39 0.35 16 28 H 0.19 0.51 8.05 -52.49 -0.42 0.09 16 29 H 0.09 0.62 8.03 -51.93 -0.42 0.21 16 30 H 0.09 0.49 4.87 -51.92 -0.25 0.24 16 31 H 0.10 1.57 7.88 -51.92 -0.41 1.16 16 32 H 0.05 0.74 8.14 -51.93 -0.42 0.32 16 33 H 0.10 1.73 7.85 -51.93 -0.41 1.32 16 34 H 0.04 0.63 8.14 -51.93 -0.42 0.21 16 35 H 0.10 1.10 7.05 -51.93 -0.37 0.73 16 36 H 0.09 0.87 8.14 -51.93 -0.42 0.44 16 LS Contribution 323.01 15.07 4.87 4.87 Total: -1.00 -39.30 323.01 -3.20 -42.49 By element: Atomic # 1 Polarization: 9.90 SS G_CDS: -4.65 Total: 5.24 kcal Atomic # 6 Polarization: 15.38 SS G_CDS: -4.66 Total: 10.72 kcal Atomic # 7 Polarization: -47.03 SS G_CDS: 0.99 Total: -46.04 kcal Atomic # 8 Polarization: -6.20 SS G_CDS: 0.09 Total: -6.11 kcal Atomic # 9 Polarization: -11.35 SS G_CDS: 0.18 Total: -11.18 kcal Total LS contribution 4.87 Total: 4.87 kcal Total: -39.30 -3.20 -42.49 kcal The number of atoms in the molecule is 36 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 **** 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. REAL300019931611.mol2 37 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 498.449 kcal (2) G-P(sol) polarization free energy of solvation -39.297 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 459.152 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.197 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.494 kcal (6) G-S(sol) free energy of system = (1) + (5) 455.955 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 37.87 seconds