## GeF4, germanium tetrafluoride

 F3 \ F5 - GE1 - 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

GE1 charge= 0.839
F2 charge=-0.209
F3 charge=-0.211
F4 charge=-0.208
F5 charge=-0.209
with a dipole moment of 0.04586 Debye

## Bond Lengths:

between GE1 and F2: distance=1.759 ang___ between GE1 and F3: distance=1.757 ang___
between GE1 and F4: distance=1.759 ang___ between GE1 and F5: distance=1.756 ang___

## Bond Angles:

for F3-GE1-F2: angle=110.0 deg___ for F4-GE1-F2: angle=109.3 deg___
for F5-GE1-F2: angle=109.4 deg___

## Bond Orders (Mulliken):

between GE1 and F2: order=0.880___ between GE1 and F3: order=0.879___
between GE1 and F4: order=0.880___ between GE1 and F5: order=0.882___

## 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 Ge1-F2 with 1.9753 electrons
__has 12.61% Ge 1 character in a sp2.95 hybrid
__has 87.39% F 2 character in a s0.71 p3 hybrid

2. A bonding orbital for Ge1-F3 with 1.9755 electrons
__has 12.57% Ge 1 character in a sp2.96 hybrid
__has 87.43% F 3 character in a s0.72 p3 hybrid

3. A bonding orbital for Ge1-F4 with 1.9753 electrons
__has 12.62% Ge 1 character in a sp2.95 hybrid
__has 87.38% F 4 character in a s0.71 p3 hybrid

4. A bonding orbital for Ge1-F5 with 1.9755 electrons
__has 12.58% Ge 1 character in a sp2.95 hybrid
__has 87.42% F 5 character in a s0.72 p3 hybrid

23. A lone pair orbital for F2 with 1.9948 electrons

24. A lone pair orbital for F2 with 1.9795 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

25. A lone pair orbital for F2 with 1.9791 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

26. A lone pair orbital for F3 with 1.9948 electrons

27. A lone pair orbital for F3 with 1.9795 electrons

28. A lone pair orbital for F3 with 1.9791 electrons
__made from a p-pi orbital ( 99.90% p 0.09% d)

29. A lone pair orbital for F4 with 1.9948 electrons

30. A lone pair orbital for F4 with 1.9795 electrons
__made from a p-pi orbital ( 99.90% p 0.09% d)

31. A lone pair orbital for F4 with 1.9791 electrons
__made from a p-pi orbital ( 99.90% p 0.09% d)

32. A lone pair orbital for F5 with 1.9947 electrons

33. A lone pair orbital for F5 with 1.9793 electrons

34. A lone pair orbital for F5 with 1.9790 electrons

-With core pairs on:Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 F 2 F 3 F 4 F 5 -

#### 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, 4, for Ge1-F5 with the antibonding acceptor orbital, 108, for Ge1-F3 is 20.0 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for F2 with the antibonding acceptor orbital, 109, for Ge1-F4 is 24.3 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for F2 with the antibonding acceptor orbital, 108, for Ge1-F3 is 28.7 kJ/mol.

The interaction of the second lone pair donor orbital, 27, for F3 with the antibonding acceptor orbital, 110, for Ge1-F5 is 25.4 kJ/mol.

The interaction of the third lone pair donor orbital, 28, for F3 with the antibonding acceptor orbital, 107, for Ge1-F2 is 28.4 kJ/mol.

The interaction of the second lone pair donor orbital, 30, for F4 with the antibonding acceptor orbital, 107, for Ge1-F2 is 24.8 kJ/mol.

The interaction of the third lone pair donor orbital, 31, for F4 with the antibonding acceptor orbital, 110, for Ge1-F5 is 28.4 kJ/mol.

The interaction of the second lone pair donor orbital, 33, for F5 with the antibonding acceptor orbital, 108, for Ge1-F3 is 25.3 kJ/mol.

The interaction of the third lone pair donor orbital, 34, for F5 with the antibonding acceptor orbital, 109, for Ge1-F4 is 28.7 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.

38 ----- -0.577
37 ----- -0.615
36 ----- -0.702

35 ----- -4.779

34 -^-v- -10.76 33 -^-v- -10.77
32 -^-v- -10.78

31 -^-v- -11.25 30 -^-v- -11.25 29 -^-v- -11.26
28 -^-v- -11.32
27 -^-v- -11.34

26 -^-v- -13.16
25 -^-v- -13.17
24 -^-v- -13.19

23 -^-v- -16.13

22 -^-v- -29.73
21 -^-v- -29.74
20 -^-v- -29.76

19 -^-v- -30.72

18 -^-v- -35.22 17 -^-v- -35.23

16 -^-v- -35.54 15 -^-v- -35.55 14 -^-v- -35.55

13 -^-v- -119.6 12 -^-v- -119.6
11 -^-v- -119.6

10 -^-v- -167.7

9 -^-v- -657.0
8 -^-v- -657.0 7 -^-v- -657.0
6 -^-v- -657.0

5 -^-v- -1197.
4 -^-v- -1197.
3 -^-v- -1197.

2 -^-v- -1341.

1 -^-v- -10790

## 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 = -2476.5317674136 Hartrees