Wall clock time and date at job start Mon Jan 13 2020 19:13:02 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 C 2 2 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 16 O 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 17 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 18 N 1.46500 * 109.47348 * 179.97438 * 18 16 2 20 19 C 1.34128 * 125.71943 * 125.28102 * 19 18 16 21 20 C 1.38290 * 107.39244 * 179.97438 * 20 19 18 22 21 C 1.47014 * 126.44920 * 180.02562 * 21 20 19 23 22 O 1.22352 * 120.00590 * 359.97438 * 22 21 20 24 23 O 1.22362 * 119.99952 * 180.02562 * 22 21 20 25 24 C 1.41446 * 107.09505 * 0.02562 * 21 20 19 26 25 N 1.30391 * 107.98868 * 359.75010 * 25 21 20 27 26 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 28 27 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 29 28 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 30 29 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 31 30 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 32 31 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 33 32 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 34 33 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 35 34 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 36 35 H 1.09000 * 109.47357 * 300.00116 * 18 16 2 37 36 H 1.08998 * 109.46869 * 60.00030 * 18 16 2 38 37 H 1.08000 * 126.29863 * 359.97438 * 20 19 18 39 38 H 1.08000 * 126.00638 * 179.97438 * 25 21 20 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1389 -1.1671 0.0005 16 8 3.3518 -1.1671 0.0010 17 6 1.3855 -2.4723 0.0005 18 7 2.3375 -3.5858 0.0005 19 6 2.3683 -4.5897 0.8895 20 6 3.4119 -5.4246 0.5342 21 6 3.8196 -6.6561 1.2259 22 8 3.2126 -7.0287 2.2208 23 8 4.7667 -7.3080 0.8073 24 6 4.0131 -4.8706 -0.6201 25 7 3.3639 -3.7830 -0.9297 26 1 -0.3633 -0.0001 -1.0277 27 1 -0.3633 -0.8900 0.5139 28 1 -0.3634 0.8900 0.5138 29 1 3.1499 1.1384 -0.5139 30 1 1.6084 2.0284 -0.5139 31 1 0.6226 2.8057 1.5663 32 1 1.0328 3.5163 3.8882 33 1 3.0886 2.8126 5.0461 34 1 4.3222 0.6837 1.5625 35 1 0.7585 -2.5299 0.8903 36 1 0.7592 -2.5302 -0.8897 37 1 1.7009 -4.7216 1.7283 38 1 4.8588 -5.2788 -1.1536 RHF calculation, no. of doubly occupied orbitals= 69 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 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 REAL300005947759.mol2 39 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 19:13:02 Heat of formation + Delta-G solvation = 337.231834 kcal Electronic energy + Delta-G solvation = -35737.755254 eV Core-core repulsion = 29786.169624 eV Total energy + Delta-G solvation = -5951.585630 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 366.101 amu Computer time = 49.67 seconds Orbital eigenvalues (eV) -43.06104 -42.86091 -42.80879 -42.66626 -42.48193 -41.18781 -40.45458 -39.53907 -36.44921 -36.20089 -33.59564 -32.57076 -32.06365 -31.93668 -29.22450 -28.53333 -27.52839 -25.93112 -23.61793 -22.63804 -21.44199 -20.69334 -19.36408 -18.06340 -17.92950 -17.61182 -16.81648 -16.58837 -16.43411 -15.78150 -15.44978 -14.71090 -14.57917 -14.23129 -14.15114 -13.92119 -13.79515 -13.60657 -13.45592 -13.39772 -13.29600 -13.21551 -13.16738 -13.08283 -12.91773 -12.86822 -12.75820 -12.75327 -12.64855 -12.52700 -12.44171 -12.36955 -12.28246 -12.21680 -12.05739 -11.51458 -11.04573 -10.54257 -10.53253 -10.43876 -10.16621 -10.02001 -9.94871 -9.38816 -8.69173 -7.47583 -7.47022 -7.33339 -7.11077 -3.95367 -3.45507 -2.53964 -0.29807 -0.14855 1.99772 2.21441 2.38950 2.70341 3.00690 3.17637 3.37852 3.58684 3.64350 3.82240 3.85426 4.00403 4.26802 4.38724 4.50312 4.57047 4.65990 4.79039 4.87716 4.91176 4.99333 5.02091 5.06540 5.15420 5.35431 5.59149 5.76323 5.80200 6.33066 6.47211 6.66754 6.78268 7.02661 7.46978 7.72120 7.79279 8.47996 10.69255 11.14436 Molecular weight = 366.10amu Principal moments of inertia in cm(-1) A = 0.008810 B = 0.003599 C = 0.002834 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3177.514738 B = 7777.611664 C = 9877.248548 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.072 3.928 2 N -0.623 5.623 3 C 0.157 3.843 4 C -0.056 4.056 5 C -0.091 4.091 6 C -0.068 4.068 7 C -0.107 4.107 8 C 0.377 3.623 9 F -0.126 7.126 10 F -0.192 7.192 11 F -0.130 7.130 12 F -0.185 7.185 13 F -0.170 7.170 14 C -0.094 4.094 15 C 0.499 3.501 16 O -0.486 6.486 17 C 0.126 3.874 18 N -0.379 5.379 19 C 0.067 3.933 20 C -0.265 4.265 21 C 0.550 3.450 22 O -0.700 6.700 23 O -0.693 6.693 24 C 0.081 3.919 25 N -0.300 5.300 26 H 0.066 0.934 27 H 0.077 0.923 28 H 0.075 0.925 29 H 0.109 0.891 30 H 0.110 0.890 31 H 0.164 0.836 32 H 0.178 0.822 33 H 0.183 0.817 34 H 0.188 0.812 35 H 0.120 0.880 36 H 0.109 0.891 37 H 0.173 0.827 38 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -18.584 32.839 -3.149 37.864 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 C -0.071 4.071 2 N -0.360 5.360 3 C 0.034 3.966 4 C -0.058 4.058 5 C -0.109 4.109 6 C -0.085 4.085 7 C -0.125 4.125 8 C 0.371 3.629 9 F -0.126 7.126 10 F -0.190 7.190 11 F -0.129 7.129 12 F -0.183 7.183 13 F -0.168 7.168 14 C -0.112 4.112 15 C 0.285 3.715 16 O -0.356 6.356 17 C 0.000 4.000 18 N -0.163 5.163 19 C -0.077 4.077 20 C -0.279 4.279 21 C 0.386 3.614 22 O -0.617 6.617 23 O -0.609 6.609 24 C -0.106 4.106 25 N -0.120 5.120 26 H 0.084 0.916 27 H 0.095 0.905 28 H 0.094 0.906 29 H 0.127 0.873 30 H 0.129 0.871 31 H 0.182 0.818 32 H 0.195 0.805 33 H 0.200 0.800 34 H 0.205 0.795 35 H 0.137 0.863 36 H 0.127 0.873 37 H 0.190 0.810 38 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges -17.983 33.499 -3.792 38.209 hybrid contribution 1.088 -0.707 1.316 1.848 sum -16.894 32.792 -2.476 36.971 Atomic orbital electron populations 1.21952 0.78593 1.03794 1.02724 1.47948 1.07242 1.04820 1.75969 1.20433 1.00619 0.86197 0.89335 1.20569 0.89819 0.97200 0.98164 1.21713 0.99454 0.95244 0.94528 1.21397 0.93131 0.99705 0.94281 1.21947 0.89375 0.96102 1.05065 1.26659 0.54657 0.98933 0.82613 2.00000 1.86906 1.36908 1.88784 1.99917 1.97203 1.26025 1.95848 1.99928 1.77553 1.35478 1.99902 1.99921 1.62490 1.75273 1.80603 1.99920 1.87642 1.62067 1.67174 1.22017 0.98972 1.00283 0.89935 1.21030 0.88778 0.85190 0.76489 1.90842 1.13288 1.86279 1.45211 1.21289 0.90224 0.83113 1.05385 1.47720 1.26398 1.18850 1.23330 1.22997 1.00625 0.88910 0.95158 1.23408 0.99123 1.04538 1.00804 1.15916 0.82214 0.81120 0.82174 1.90695 1.63295 1.74978 1.32714 1.90709 1.36306 1.60140 1.73737 1.24101 0.98611 0.91629 0.96289 1.76964 1.01610 1.19766 1.13708 0.91565 0.90465 0.90635 0.87325 0.87147 0.81834 0.80530 0.79973 0.79461 0.86253 0.87314 0.80961 0.79956 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 845. 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 C 0.07 0.08 10.24 59.85 0.61 0.69 16 2 N -0.62 -3.43 2.86 -182.95 -0.52 -3.95 16 3 C 0.16 0.59 5.53 -5.20 -0.03 0.56 16 4 C -0.06 -0.23 5.46 -104.62 -0.57 -0.80 16 5 C -0.09 -0.03 9.70 -39.58 -0.38 -0.41 16 6 C -0.07 -0.05 10.05 -39.59 -0.40 -0.44 16 7 C -0.11 -0.56 8.62 -39.59 -0.34 -0.90 16 8 C 0.38 3.79 4.82 -39.58 -0.19 3.60 16 9 F -0.13 -2.75 16.66 2.25 0.04 -2.72 16 10 F -0.19 -3.15 15.31 2.25 0.03 -3.11 16 11 F -0.13 -2.65 15.31 2.25 0.03 -2.62 16 12 F -0.18 -3.23 15.32 2.25 0.03 -3.20 16 13 F -0.17 -3.09 15.31 2.25 0.03 -3.05 16 14 C -0.09 -0.82 8.28 -39.58 -0.33 -1.15 16 15 C 0.50 5.69 7.70 -10.99 -0.08 5.61 16 16 O -0.49 -8.16 14.81 5.55 0.08 -8.08 16 17 C 0.13 1.45 5.52 -5.19 -0.03 1.42 16 18 N -0.38 -7.29 3.37 -61.95 -0.21 -7.50 16 19 C 0.07 1.53 11.25 -16.53 -0.19 1.35 16 20 C -0.27 -7.54 6.12 -105.10 -0.64 -8.18 16 21 C 0.55 19.39 8.04 34.29 0.28 19.67 16 22 O -0.70 -26.13 17.80 -20.59 -0.37 -26.49 16 23 O -0.69 -26.25 17.82 -20.60 -0.37 -26.61 16 24 C 0.08 2.05 11.84 -16.94 -0.20 1.85 16 25 N -0.30 -6.74 11.53 30.89 0.36 -6.38 16 26 H 0.07 0.02 8.14 -51.93 -0.42 -0.40 16 27 H 0.08 0.07 6.44 -51.93 -0.33 -0.26 16 28 H 0.07 -0.12 8.06 -51.93 -0.42 -0.54 16 29 H 0.11 0.66 7.37 -51.93 -0.38 0.27 16 30 H 0.11 -0.05 8.02 -51.93 -0.42 -0.46 16 31 H 0.16 -0.58 8.05 -52.49 -0.42 -1.00 16 32 H 0.18 -0.54 8.06 -52.48 -0.42 -0.97 16 33 H 0.18 0.87 7.40 -52.48 -0.39 0.48 16 34 H 0.19 2.24 6.93 -52.48 -0.36 1.87 16 35 H 0.12 0.93 7.32 -51.93 -0.38 0.55 16 36 H 0.11 0.92 8.11 -51.93 -0.42 0.50 16 37 H 0.17 3.48 8.06 -52.49 -0.42 3.06 16 38 H 0.18 4.34 8.06 -52.49 -0.42 3.92 16 LS Contribution 359.27 15.07 5.41 5.41 Total: -1.00 -55.26 359.27 -3.15 -58.41 By element: Atomic # 1 Polarization: 12.25 SS G_CDS: -5.22 Total: 7.03 kcal Atomic # 6 Polarization: 25.35 SS G_CDS: -2.50 Total: 22.85 kcal Atomic # 7 Polarization: -17.45 SS G_CDS: -0.38 Total: -17.83 kcal Atomic # 8 Polarization: -60.53 SS G_CDS: -0.65 Total: -61.19 kcal Atomic # 9 Polarization: -14.87 SS G_CDS: 0.18 Total: -14.69 kcal Total LS contribution 5.41 Total: 5.41 kcal Total: -55.26 -3.15 -58.41 kcal The number of atoms in the molecule is 38 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. REAL300005947759.mol2 39 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 395.643 kcal (2) G-P(sol) polarization free energy of solvation -55.259 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 340.384 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.152 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -58.412 kcal (6) G-S(sol) free energy of system = (1) + (5) 337.232 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 49.67 seconds