AlF3, Aluminum trifluoride

 F3 \ AL1 - 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

AL1 charge= 1.535
F2 charge=-0.507
F3 charge=-0.516
F4 charge=-0.511
with a dipole moment of 0.58803 Debye

Bond Lengths:

between AL1 and F2: distance=1.679 ang___ between AL1 and F3: distance=1.653 ang___
between AL1 and F4: distance=1.672 ang___

Bond Angles:

for F3-AL1-F2: angle=118.8 deg___ for F4-AL1-F2: angle=128.8 deg___

Bond Orders (Mulliken):

between AL1 and F2: order=0.934___ between AL1 and F3: order=0.937___
between AL1 and F4: order=0.932___

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 Al1-F2 with 1.9946 electrons
__has 7.46% Al 1 character in a sp1.89 d0.08 hybrid
__has 92.54% F 2 character in a sp2.01 hybrid

2. A bonding orbital for Al1-F3 with 1.9942 electrons
__has 7.09% Al 1 character in a sp1.96 d0.09 hybrid
__has 92.91% F 3 character in a sp1.75 hybrid

3. A bonding orbital for Al1-F4 with 1.9944 electrons
__has 7.35% Al 1 character in a sp1.91 d0.08 hybrid
__has 92.65% F 4 character in a sp1.95 hybrid

13. A lone pair orbital for F2 with 1.9928 electrons

14. A lone pair orbital for F2 with 1.9768 electrons

15. A lone pair orbital for F2 with 1.9695 electrons
__made from a p-pi orbital ( 99.97% p)

16. A lone pair orbital for F3 with 1.9925 electrons

17. A lone pair orbital for F3 with 1.9784 electrons

18. A lone pair orbital for F3 with 1.9674 electrons
__made from a p-pi orbital ( 99.97% p)

19. A lone pair orbital for F4 with 1.9927 electrons

20. A lone pair orbital for F4 with 1.9776 electrons

21. A lone pair orbital for F4 with 1.9689 electrons
__made from a p-pi orbital ( 99.97% p)

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

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, 15, for F2 with the lone pair acceptor orbital, 12, for Al1 is 57.0 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for F3 with the lone pair acceptor orbital, 12, for Al1 is 64.6 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for F4 with the lone pair acceptor orbital, 12, for Al1 is 59.4 kJ/mol.

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.

24 ----- 0.956

23 ----- 0.574

22 ----- -1.551

21 ----- -3.038

20 -^-v- -9.810

19 -^-v- -10.25

18 -^-v- -10.43
17 -^-v- -10.49
16 -^-v- -10.57

15 -^-v- -10.88

14 -^-v- -11.41

13 -^-v- -11.59

12 -^-v- -12.66

11 -^-v- -28.83

10 -^-v- -28.99

9 -^-v- -29.24

8 -^-v- -71.20
7 -^-v- -71.23

6 -^-v- -71.62

5 -^-v- -108.5

4 -^-v- -655.5

3 -^-v- -655.7

2 -^-v- -655.8

1 -^-v- -1502.

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 = -542.3138522559 Hartrees