## GaF3, gallium trifluoride, gallium fluoride

 F3 \ GA1 - 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

GA1 charge= 1.068
F2 charge=-0.351
F3 charge=-0.361
F4 charge=-0.356
with a dipole moment of 0.28681 Debye

## Bond Lengths:

between GA1 and F2: distance=1.801 ang___ between GA1 and F3: distance=1.786 ang___
between GA1 and F4: distance=1.799 ang___

## Bond Angles:

for F3-GA1-F2: angle=119.3 deg___ for F4-GA1-F2: angle=124.7 deg___

## Bond Orders (Mulliken):

between GA1 and F2: order=0.853___ between GA1 and F3: order=0.824___
between GA1 and F4: order=0.841___

## 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 Ga1-F2 with 1.9848 electrons
__has 9.33% Ga 1 character in a sp1.94 hybrid
__has 90.67% F 2 character in a s0.66 p3 hybrid

2. A bonding orbital for Ga1-F3 with 1.9850 electrons
__has 9.06% Ga 1 character in a sp2.01 hybrid
__has 90.94% F 3 character in a s0.71 p3 hybrid

3. A bonding orbital for Ga1-F4 with 1.9848 electrons
__has 9.24% Ga 1 character in a sp1.97 hybrid
__has 90.76% F 4 character in a s0.67 p3 hybrid

22. A lone pair orbital for F2 with 1.9965 electrons
__made from a sp0.22 hybrid

23. A lone pair orbital for F2 with 1.9879 electrons
__made from a p3 hybrid

24. A lone pair orbital for F2 with 1.9798 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

25. A lone pair orbital for F3 with 1.9964 electrons
__made from a sp0.23 hybrid

26. A lone pair orbital for F3 with 1.9880 electrons
__made from a p3 hybrid

27. A lone pair orbital for F3 with 1.9786 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

28. A lone pair orbital for F4 with 1.9965 electrons
__made from a sp0.22 hybrid

29. A lone pair orbital for F4 with 1.9881 electrons
__made from a p3 hybrid

30. A lone pair orbital for F4 with 1.9795 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

-With core pairs on:Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 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, 24, for F2 with the lone pair acceptor orbital, 21, for Ga1 is 38.6 kJ/mol.

The interaction of the third lone pair donor orbital, 27, for F3 with the lone pair acceptor orbital, 21, for Ga1 is 41.5 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for F4 with the lone pair acceptor orbital, 21, for Ga1 is 39.3 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.

33 ----- 0.313

32 ----- 0.043

31 ----- -2.781

30 ----- -4.821

29 -^-v- -9.987

28 -^-v- -10.18
27 -^-v- -10.22
26 -^-v- -10.24 25 -^-v- -10.25

24 -^-v- -10.78

23 -^-v- -11.59

22 -^-v- -11.71

21 -^-v- -13.61

20 -^-v- -23.79
19 -^-v- -23.83

18 -^-v- -24.09
17 -^-v- -24.14 16 -^-v- -24.15

15 -^-v- -29.17
14 -^-v- -29.19

13 -^-v- -29.38

12 -^-v- -102.2
11 -^-v- -102.2

10 -^-v- -102.5

9 -^-v- -147.4

8 -^-v- -656.1
7 -^-v- -656.1
6 -^-v- -656.2

5 -^-v- -1097.
4 -^-v- -1097. 3 -^-v- -1097.

2 -^-v- -1236.

1 -^-v- -10079

## 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 = -2224.4825898952 Hartrees