## GeO2, germanium dioxide

 O3 = GE1 = O2
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= 0.794
O2 charge=-0.397
O3 charge=-0.397
with a dipole moment of 0.01059 Debye

## Bond Lengths:

between GE1 and O2: distance=1.652 ang___ between GE1 and O3: distance=1.652 ang___

## Bond Angles:

for O3-GE1-O2: angle=179.8 deg___

## Bond Orders (Mulliken):

between GE1 and O2: order=1.569___ between GE1 and O3: order=1.569___

## 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 Ge1-O2 with 1.9620 electrons
__has 26.97% Ge 1 character in a sp1.00 hybrid
__has 73.03% O 2 character in a s0.48 p3 hybrid

2. A bonding orbital for Ge1-O3 with 1.9619 electrons
__has 26.96% Ge 1 character in a sp1.00 hybrid
__has 73.04% O 3 character in a s0.48 p3 hybrid

3. A bonding orbital for Ge1-O3 with 1.9988 electrons
__has 6.72% Ge 1 character in a p3 d0.14 hybrid
__has 93.28% O 3 character in a p-pi orbital ( 99.75% p 0.25% d)

4. A bonding orbital for Ge1-O3 with 1.9988 electrons
__has 6.72% Ge 1 character in a p3 d0.14 hybrid
__has 93.28% O 3 character in a p-pi orbital ( 99.75% p 0.25% d)

21. A lone pair orbital for O2 with 1.9801 electrons

22. A lone pair orbital for O2 with 1.8716 electrons
__made from a p-pi orbital ( 99.75% p 0.25% d)

23. A lone pair orbital for O2 with 1.8714 electrons
__made from a p-pi orbital ( 99.74% p 0.25% d)

24. A lone pair orbital for O3 with 1.9801 electrons

71. A antibonding orbital for Ge1-O3 with 0.1032 electrons
__has 93.28% Ge 1 character in a p3 d0.14 hybrid
__has 6.72% O 3 character in a p-pi orbital ( 99.75% p 0.25% d)

72. A antibonding orbital for Ge1-O3 with 0.1032 electrons
__has 93.28% Ge 1 character in a p3 d0.14 hybrid
__has 6.72% O 3 character in a p-pi orbital ( 99.75% p 0.25% d)

-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 O 2 O 3 -

#### 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 Ge1-O2 with the antibonding acceptor orbital, 70, for Ge1-O3 is 79.0 kJ/mol.

The interaction of bonding donor orbital, 2, for Ge1-O3 with the antibonding acceptor orbital, 69, for Ge1-O2 is 78.9 kJ/mol.

The interaction of lone pair donor orbital, 21, for O2 with the antibonding acceptor orbital, 70, for Ge1-O3 is 27.8 kJ/mol.

The interaction of the second lone pair donor orbital, 22, for O2 with the second antibonding acceptor orbital, 71, for Ge1-O3 is 50.0 kJ/mol.

The interaction of the second lone pair donor orbital, 22, for O2 with the third antibonding acceptor orbital, 72, for Ge1-O3 is 97.4 kJ/mol.

The interaction of the third lone pair donor orbital, 23, for O2 with the second antibonding acceptor orbital, 71, for Ge1-O3 is 97.4 kJ/mol.

The interaction of the third lone pair donor orbital, 23, for O2 with the third antibonding acceptor orbital, 72, for Ge1-O3 is 50.0 kJ/mol.

The interaction of lone pair donor orbital, 24, for O3 with the antibonding acceptor orbital, 69, for Ge1-O2 is 27.8 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.

28 ----- 1.819

27 ----- -2.818 26 ----- -2.819

25 ----- -4.638

24 -^-v- -8.094 23 -^-v- -8.095

22 -^-v- -9.234 21 -^-v- -9.235

20 -^-v- -10.19

19 -^-v- -12.79

18 -^-v- -23.87 17 -^-v- -23.87

16 -^-v- -33.47 15 -^-v- -33.47

14 -^-v- -33.60 13 -^-v- -33.60

12 -^-v- -34.03

11 -^-v- -117.7

10 -^-v- -117.9 9 -^-v- -117.9

8 -^-v- -165.9

7 -^-v- -507.9 6 -^-v- -507.9

5 -^-v- -1195.
4 -^-v- -1195. 3 -^-v- -1195.

2 -^-v- -1340.

1 -^-v- -10788

## 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 = -2227.3546826195 Hartrees