ClFF2, (see note*)

CL3
\
F1 - F2
F4
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

F1 charge= 0.062
F2 charge=-0.183
CL3 charge= 0.297
F4 charge=-0.176
with a dipole moment of 3.51232 Debye

Bond Lengths:

between F1 and F2: distance=1.835 ang___ between F1 and CL3: distance=1.772 ang___
between F1 and F4: distance=1.829 ang___ between F2 and CL3: distance=2.839 ang___
between CL3 and F4: distance=2.918 ang___

Bond Angles:

for CL3-F1-F2: angle=103.8 deg___ for F4-F1-F2: angle=147.9 deg___

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Bond Orders (Mulliken):

between F1 and F2: order=0.052___ between F1 and CL3: order=0.523___
between F1 and F4: order=0.061___ between F2 and CL3: order=-0.079___
between CL3 and F4: order=-0.085___

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Best Lewis Structure

The Lewis structure that is closest to your structure is determined. The hybridization of the atoms in this idealized Lewis structure is given in the table below.

Hybridization in the Best Lewis Structure

9. A lone pair orbital for F1 with 1.9998 electrons
__made from a s0.05 p3 hybrid

10. A lone pair orbital for F1 with 1.9994 electrons
__made from a sp0.34 hybrid

11. A lone pair orbital for F1 with 1.9974 electrons
__made from a p-pi orbital ( 99.99% p)

12. A lone pair orbital for F1 with 1.9826 electrons
__made from a s0.94 p3 hybrid

13. A lone pair orbital for F2 with 1.9999 electrons
__made from a sp0.13 hybrid

14. A lone pair orbital for F2 with 1.9996 electrons
__made from a p3 hybrid

15. A lone pair orbital for F2 with 1.9993 electrons
__made from a p-pi orbital ( 99.97% p)

16. A lone pair orbital for F2 with 1.9972 electrons
__made from a s0.40 p3 hybrid

17. A lone pair orbital for Cl3 with 1.9984 electrons
__made from a sp0.12 hybrid

18. A lone pair orbital for Cl3 with 1.9674 electrons
__made from a p-pi orbital ( 97.05% p 2.94% d)

21. A lone pair orbital for F4 with 1.9998 electrons
__made from a sp0.10 hybrid

22. A lone pair orbital for F4 with 1.9992 electrons
__made from a p3 hybrid

23. A lone pair orbital for F4 with 1.9991 electrons
__made from a p-pi orbital ( 99.97% p)

24. A lone pair orbital for F4 with 1.9963 electrons
__made from a s0.29 p3 hybrid

-With core pairs on: F 1 F 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 F 4 -

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Donor Acceptor Interactions in the Best Lewis Structure

The localized orbitals in your best Lewis structure can interact strongly. A filled bonding or lone pair orbital can act as a donor and an empty or filled bonding, antibonding, or lone pair orbital can act as an acceptor. These interactions can strengthen and weaken bonds. For example, a lone pair donor->antibonding acceptor orbital interaction will weaken the bond associated with the antibonding orbital. Conversly, an interaction with a bonding pair as the acceptor will strengthen the bond. Strong electron delocalization in your best Lewis structure will also show up as donor-acceptor interactions.
Interactions greater than 20 kJ/mol for bonding and lone pair orbitals are listed below.

The interaction of the second lone pair donor orbital, 10, for F1 with the third lone pair acceptor orbital, 19, for Cl3 is 35.7 kJ/mol.

The interaction of the third lone pair donor orbital, 11, for F1 with the 4th lone pair acceptor orbital, 20, for Cl3 is 2.71 kJ/mol.

The interaction of 4th lone pair donor orbital, 12, for F1 with the third lone pair acceptor orbital, 19, for Cl3 is 17.1 kJ/mol.

The interaction of lone pair donor orbital, 17, for Cl3 with the third lone pair acceptor orbital, 19, for Cl3 is 3858 kJ/mol.

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Molecular Orbital Energies

The orbital energies are given in eV, where 1 eV=96.49 kJ/mol. Orbitals with very low energy are core 1s orbitals. More antibonding orbitals than you might expect are sometimes listed, because d orbitals are always included for heavy atoms and p orbitals are included for H atoms. Up spins are shown with a ^ and down spins are shown as v.

26 ----- 6.626

25 ----- 5.687


24 ----- -7.815

23 ----- -8.548

22 -^-v- -9.207
21 -^-v- -9.285

20 -^-v- -9.408
19 -^-v- -9.427

18 -^-v- -9.974

17 -^-v- -10.13

16 -^-v- -10.43


15 -^-v- -14.03


14 -^-v- -15.38

13 -^-v- -15.99


12 -^-v- -22.84


11 -^-v- -27.71

10 -^-v- -28.10


9 -^-v- -33.53


8 -^-v- -193.9
7 -^-v- -193.9

6 -^-v- -194.8


5 -^-v- -252.5


4 -^-v- -656.1
3 -^-v- -656.2


2 -^-v- -661.5


1 -^-v- -2733.

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Total Electronic Energy

The total electronic energy is a very large number, so by convention the units are given in atomic units, that is Hartrees (H). One Hartree is 2625.5 kJ/mol. The energy reference is for totally dissociated atoms. In other words, the reference state is a gas consisting of nuclei and electrons all at infinite distance from each other. The electronic energy includes all electric interactions and the kinetic energy of the electrons. This energy does not include translation, rotation, or vibration of the the molecule.

Total electronic energy = -759.5616946295 Hartrees

* Note: This is a high energy geometric iosmer of ClF3

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