## AlO+

 AL1 = O2
The ion charge is 1.

## Atomic Charges and Dipole Moment

AL1 charge= 1.544
O2 charge=-0.544
with a dipole moment of 6.97500 Debye

## Bond Lengths:

between AL1 and O2: distance=1.625 ang___

## Bond Orders (Mulliken):

between AL1 and O2: order=1.762___

## 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 Al1-O2 with 2.0000 electrons
__has 42.85% Al 1 character in a s orbital
__has 57.15% O 2 character in a s0.05 p3 hybrid

11. A lone pair orbital for O2 with 1.9669 electrons
__made from a s orbital

12. A lone pair orbital for O2 with 1.9470 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

13. A lone pair orbital for O2 with 1.9470 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

-With core pairs on:Al 1 Al 1 Al 1 Al 1 Al 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.

14 ----- -6.008

13 ----- -8.939 12 ----- -8.940

11 ----- -13.93

10 -^-v- -14.17 9 -^-v- -14.17

8 -^-v- -16.55

7 -^-v- -29.28

6 -^-v- -79.53

5 -^-v- -79.65 4 -^-v- -79.65

3 -^-v- -116.8

2 -^-v- -513.8

1 -^-v- -1510.

## 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 = -317.2913617311 Hartrees