AsF3, arsenic trifluoride

F4F3
\ |
AS1 - F2
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

AS1 charge= 0.650
F2 charge=-0.217
F3 charge=-0.215
F4 charge=-0.217
with a dipole moment of 2.92171 Debye

Bond Lengths:

between AS1 and F2: distance=1.760 ang___ between AS1 and F3: distance=1.763 ang___
between AS1 and F4: distance=1.765 ang___ between F2 and F3: distance=2.564 ang___
between F2 and F4: distance=2.560 ang___ between F3 and F4: distance=2.635 ang___

Bond Angles:

for F3-AS1-F2: angle=93.41 deg___ for F4-AS1-F2: angle=93.12 deg___

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Bond Orders (Mulliken):

between AS1 and F2: order=0.744___ between AS1 and F3: order=0.738___
between AS1 and F4: order=0.737___ between F2 and F3: order=0.053___
between F2 and F4: order=0.053___ between F3 and F4: order=0.053___

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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

1. A bonding orbital for As1-F2 with 1.9905 electrons
__has 13.34% As 1 character in a s0.26 p3 d0.05 hybrid
__has 86.66% F 2 character in a s0.76 p3 hybrid

2. A bonding orbital for As1-F3 with 1.9907 electrons
__has 13.30% As 1 character in a s0.25 p3 d0.05 hybrid
__has 86.70% F 3 character in a s0.75 p3 hybrid

3. A bonding orbital for As1-F4 with 1.9907 electrons
__has 13.31% As 1 character in a s0.25 p3 d0.05 hybrid
__has 86.69% F 4 character in a s0.75 p3 hybrid

21. A lone pair orbital for As1 with 1.9979 electrons
__made from a sp0.26 hybrid

22. A lone pair orbital for F2 with 1.9983 electrons
__made from a sp0.25 hybrid

23. A lone pair orbital for F2 with 1.9800 electrons
__made from a p3 hybrid

24. A lone pair orbital for F2 with 1.9735 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

25. A lone pair orbital for F3 with 1.9983 electrons
__made from a sp0.25 hybrid

26. A lone pair orbital for F3 with 1.9806 electrons
__made from a p3 hybrid

27. A lone pair orbital for F3 with 1.9721 electrons
__made from a p3 hybrid

28. A lone pair orbital for F4 with 1.9983 electrons
__made from a sp0.25 hybrid

29. A lone pair orbital for F4 with 1.9807 electrons
__made from a p3 hybrid

30. A lone pair orbital for F4 with 1.9724 electrons
__made from a p3 hybrid

-With core pairs on:A A A A A A A A A A A A A A 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 the third lone pair donor orbital, 24, for F2 with the antibonding acceptor orbital, 90, for As1-F3 is 22.0 kJ/mol.

The interaction of the third lone pair donor orbital, 24, for F2 with the antibonding acceptor orbital, 91, for As1-F4 is 21.9 kJ/mol.

The interaction of the third lone pair donor orbital, 27, for F3 with the antibonding acceptor orbital, 89, for As1-F2 is 20.2 kJ/mol.

The interaction of the third lone pair donor orbital, 27, for F3 with the antibonding acceptor orbital, 91, for As1-F4 is 24.9 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for F4 with the antibonding acceptor orbital, 90, for As1-F3 is 24.8 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.

34 ----- 3.950


33 ----- -1.080


32 ----- -2.634

31 ----- -2.822


30 -^-v- -9.052

29 -^-v- -9.920

28 -^-v- -10.09
27 -^-v- -10.17

26 -^-v- -10.81
25 -^-v- -10.86

24 -^-v- -11.86

23 -^-v- -12.77
22 -^-v- -12.84


21 -^-v- -16.93


20 -^-v- -29.23
19 -^-v- -29.29


18 -^-v- -30.35


17 -^-v- -45.74
16 -^-v- -45.82 15 -^-v- -45.83

14 -^-v- -45.97 13 -^-v- -45.97


12 -^-v- -136.3

11 -^-v- -136.5 10 -^-v- -136.5


9 -^-v- -187.5


8 -^-v- -656.2
7 -^-v- -656.2
6 -^-v- -656.2


5 -^-v- -1300.
4 -^-v- -1300.
3 -^-v- -1300.


2 -^-v- -1450.


1 -^-v- -11525

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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 = -2535.4691613818 Hartrees

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