BrF3, bromine trifluoride

F3F2
\ /
BR1
/
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

BR1 charge= 0.587
F2 charge=-0.213
F3 charge=-0.164
F4 charge=-0.210
with a dipole moment of 0.16436 Debye

Bond Lengths:

between BR1 and F2: distance=1.960 ang___ between BR1 and F3: distance=1.909 ang___
between BR1 and F4: distance=1.953 ang___

Bond Angles:

for F3-BR1-F2: angle=110.3 deg___ for F4-BR1-F2: angle=138.1 deg___

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Bond Orders (Mulliken):

between BR1 and F2: order=0.627___ between BR1 and F3: order=0.807___
between BR1 and F4: order=0.629___

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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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

Hybridization in the Best Lewis Structure

1. A bonding orbital for Br1-F2 with 1.8900 electrons
__has 13.65% Br 1 character in a s0.39 p3 d1.98 hybrid
__has 86.35% F 2 character in a s0.23 p3 hybrid

2. A bonding orbital for Br1-F3 with 1.9574 electrons
__has 24.94% Br 1 character in a s0.12 p3 d0.32 hybrid
__has 75.06% F 3 character in a s0.20 p3 hybrid

3. A bonding orbital for Br1-F4 with 1.8907 electrons
__has 13.58% Br 1 character in a s0.39 p3 d1.99 hybrid
__has 86.42% F 4 character in a s0.24 p3 hybrid

21. A lone pair orbital for Br1 with 1.9993 electrons
__made from a p3 hybrid

22. A lone pair orbital for Br1 with 1.9989 electrons
__made from a s orbital

23. A lone pair orbital for F2 with 1.9993 electrons
__made from a sp0.07 hybrid

24. A lone pair orbital for F2 with 1.9982 electrons
__made from a p-pi orbital ( 99.97% p)

25. A lone pair orbital for F2 with 1.9583 electrons
__made from a p3 hybrid

26. A lone pair orbital for F3 with 1.9994 electrons
__made from a sp0.06 hybrid

27. A lone pair orbital for F3 with 1.9984 electrons
__made from a p-pi orbital ( 99.97% p)

28. A lone pair orbital for F3 with 1.9731 electrons
__made from a p-pi orbital ( 99.95% p)

29. A lone pair orbital for F4 with 1.9993 electrons
__made from a sp0.08 hybrid

30. A lone pair orbital for F4 with 1.9982 electrons
__made from a p-pi orbital ( 99.97% p)

31. A lone pair orbital for F4 with 1.9566 electrons
__made from a p3 hybrid

89. A antibonding orbital for Br1-F2 with 0.1312 electrons
__has 86.35% Br 1 character in a s0.39 p3 d1.98 hybrid
__has 13.65% F 2 character in a s0.23 p3 hybrid

91. A antibonding orbital for Br1-F4 with 0.1312 electrons
__has 86.42% Br 1 character in a s0.39 p3 d1.99 hybrid
__has 13.58% F 4 character in a s0.24 p3 hybrid

-With core pairs on:Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 F 2 F 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 bonding donor orbital, 1, for Br1-F2 with the antibonding acceptor orbital, 90, for Br1-F3 is 52.0 kJ/mol.

The interaction of bonding donor orbital, 1, for Br1-F2 with the antibonding acceptor orbital, 91, for Br1-F4 is 300. kJ/mol.

The interaction of bonding donor orbital, 2, for Br1-F3 with the antibonding acceptor orbital, 89, for Br1-F2 is 88.7 kJ/mol.

The interaction of bonding donor orbital, 2, for Br1-F3 with the antibonding acceptor orbital, 91, for Br1-F4 is 89.4 kJ/mol.

The interaction of bonding donor orbital, 3, for Br1-F4 with the antibonding acceptor orbital, 89, for Br1-F2 is 298. kJ/mol.

The interaction of bonding donor orbital, 3, for Br1-F4 with the antibonding acceptor orbital, 90, for Br1-F3 is 52.8 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for F2 with the antibonding acceptor orbital, 90, for Br1-F3 is 41.4 kJ/mol.

The interaction of the third lone pair donor orbital, 31, for F4 with the antibonding acceptor orbital, 90, for Br1-F3 is 43.0 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.

35 ----- 4.604
34 ----- 4.432


33 ----- -5.689


32 ----- -6.730


31 -^-v- -8.578


30 -^-v- -10.04

29 -^-v- -10.29

28 -^-v- -10.41

27 -^-v- -10.61
26 -^-v- -10.71

25 -^-v- -11.12

24 -^-v- -12.07


23 -^-v- -14.14

22 -^-v- -14.31


21 -^-v- -22.47


20 -^-v- -29.13

19 -^-v- -29.32

18 -^-v- -30.21


17 -^-v- -73.59

16 -^-v- -73.77
15 -^-v- -73.78

14 -^-v- -74.33 13 -^-v- -74.34


12 -^-v- -176.6

11 -^-v- -177.4 10 -^-v- -177.4


9 -^-v- -234.5


8 -^-v- -656.5
7 -^-v- -656.5

6 -^-v- -657.2


5 -^-v- -1523. 4 -^-v- -1523.
3 -^-v- -1523.


2 -^-v- -1686.


1 -^-v- -13073

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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 = -2873.4740426258 Hartrees

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