## AlO

 Al1 = O2
The multiplicity is 2.

## Atomic Charges and Dipole Moment

AL1 charge= 0.641
O2 charge=-0.641
with a dipole moment of 4.24212 Debye

## Bond Lengths:

between AL1 and O2: distance=1.649 ang___

## Bond Orders (Mulliken):

between AL1 and O2: order=1.927___

## 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

1. A bonding orbital for Al1-O2 with 1.0000 electrons
__has 10.23% Al 1 character in a p-pi orbital ( 95.31% p 4.69% d)
__has 89.77% O 2 character in a p-pi orbital ( 99.93% p 0.07% d)

2. A bonding orbital for Al1-O2 with 1.0000 electrons
__has 10.23% Al 1 character in a p-pi orbital ( 95.31% p 4.69% d)
__has 89.77% O 2 character in a p-pi orbital ( 99.93% p 0.07% d)

9. A lone pair orbital for Al1 with 0.9980 electrons
__made from a sp0.31 hybrid

11. A lone pair orbital for O2 with 0.9981 electrons
__made from a sp0.76 hybrid

12. A lone pair orbital for O2 with 0.9099 electrons
__made from a sp1.30 hybrid

-With core pairs on:Al 1 Al 1 Al 1 Al 1 Al 1 O 2 -

#### Up Electrons

1. A bonding orbital for Al1-O2 with 1.0000 electrons
__has 22.78% Al 1 character in a sp0.08 hybrid
__has 77.22% O 2 character in a s0.35 p3 hybrid

11. A lone pair orbital for O2 with 0.9879 electrons
__made from a sp0.11 hybrid

12. A lone pair orbital for O2 with 0.9683 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

13. A lone pair orbital for O2 with 0.9683 electrons
__made from a p-pi orbital ( 99.94% p 0.06% 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. Only the spin up electron orbital energies are given.

15 ----- 2.238

14 ----- -0.062

13 ----- -2.314 12 ----- -2.314

11 -^--- -6.649

10 -^-v- -6.818 9 -^-v- -6.819

8 -^-v- -9.069

7 -^-v- -21.63

6 -^-v- -69.85

5 -^-v- -70.11 4 -^-v- -70.11

3 -^-v- -107.2

2 -^-v- -505.7

1 -^-v- -1501.

## 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 = -317.6697666070 Hartrees

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