GA1 - O2
The multiplicity is 2.

## Atomic Charges and Dipole Moment

GA1 charge= 0.445
O2 charge=-0.445
with a dipole moment of 3.74110 Debye

## Bond Lengths:

between GA1 and O2: distance=1.727 ang___

## Bond Orders (Mulliken):

between GA1 and O2: order=0.869___

## 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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

16. A lone pair orbital for Ga1 with 0.9996 electrons

20. A lone pair orbital for O2 with 0.9994 electrons

21. A lone pair orbital for O2 with 0.9870 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

22. A lone pair orbital for O2 with 0.9870 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

23. A lone pair orbital for O2 with 0.9374 electrons

-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 O 2 -

#### Up Electrons

1. A bonding orbital for Ga1-O2 with 1.0000 electrons
__has 83.79% Ga 1 character in a s orbital
__has 16.21% O 2 character in a p3 hybrid

20. A lone pair orbital for O2 with 0.9772 electrons

21. A lone pair orbital for O2 with 0.9672 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

22. A lone pair orbital for O2 with 0.9672 electrons
__made from a p-pi orbital ( 99.90% p 0.10% 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 O 2 -

## 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. Only the spin up electron orbital energies are given.

24 ----- 2.458

23 ----- -0.005

22 ----- -2.380 21 ----- -2.381

20 -^--- -7.060 19 -^-v- -7.065
18 -^-v- -7.109

17 -^-v- -10.35

16 -^-v- -20.64

15 -^-v- -21.86 14 -^-v- -21.86
13 -^-v- -21.89 12 -^-v- -21.89

11 -^-v- -23.50

10 -^-v- -100.0

9 -^-v- -100.1 8 -^-v- -100.1

7 -^-v- -145.2

6 -^-v- -506.6

5 -^-v- -1095. 4 -^-v- -1095.
3 -^-v- -1096.

2 -^-v- -1234.

1 -^-v- -10077

## 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 = -1999.9515819732 Hartrees