## AlO2-

 O3 = Al1 = O2
The ion charge is -1.

## Atomic Charges and Dipole Moment

AL1 charge= 1.060
O2 charge=-1.029
O3 charge=-1.030
with a dipole moment of 0.00355 Debye

## Bond Lengths:

between AL1 and O2: distance=1.665 ang___ between AL1 and O3: distance=1.665 ang___

## Bond Angles:

for O3-AL1-O2: angle=179.9 deg___

## Bond Orders (Mulliken):

between AL1 and O2: order=1.456___ between AL1 and O3: order=1.456___

## 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 Al1-O2 with 1.9964 electrons
__has 13.06% Al 1 character in a sp1.01 hybrid
__has 86.94% O 2 character in a sp2.14 hybrid

2. A bonding orbital for Al1-O3 with 1.9964 electrons
__has 13.06% Al 1 character in a sp1.01 hybrid
__has 86.94% O 3 character in a sp2.14 hybrid

10. A lone pair orbital for Al1 with 0.1751 electrons
__made from a p-pi orbital (100.00% p)

11. A lone pair orbital for Al1 with 0.1751 electrons
__made from a p-pi orbital (100.00% p)

12. A lone pair orbital for O2 with 1.9832 electrons

13. A lone pair orbital for O2 with 1.9028 electrons
__made from a p-pi orbital ( 99.96% p)

14. A lone pair orbital for O2 with 1.9028 electrons
__made from a p-pi orbital ( 99.96% p)

15. A lone pair orbital for O3 with 1.9832 electrons

16. A lone pair orbital for O3 with 1.9028 electrons
__made from a p-pi orbital ( 99.96% p)

17. A lone pair orbital for O3 with 1.9028 electrons
__made from a p-pi orbital ( 99.96% p)

-With core pairs on:Al 1 Al 1 Al 1 Al 1 Al 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 lone pair donor orbital, 12, for O2 with the antibonding acceptor orbital, 79, for Al1-O3 is 28.7 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the lone pair acceptor orbital, 10, for Al1 is 152. kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O2 with the second lone pair acceptor orbital, 11, for Al1 is 152. kJ/mol.

The interaction of lone pair donor orbital, 15, for O3 with the antibonding acceptor orbital, 78, for Al1-O2 is 28.7 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the lone pair acceptor orbital, 10, for Al1 is 152. kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O3 with the second lone pair acceptor orbital, 11, for Al1 is 152. 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.

19 ----- 5.682

18 ----- 4.337 17 ----- 4.337

16 ----- 2.605

15 -^-v- -0.508 14 -^-v- -0.509

13 -^-v- -1.115 12 -^-v- -1.116

11 -^-v- -1.423

10 -^-v- -2.716

9 -^-v- -15.12

8 -^-v- -15.43

7 -^-v- -62.44

6 -^-v- -62.97 5 -^-v- -62.97

4 -^-v- -100.0

3 -^-v- -499.2 2 -^-v- -499.2

1 -^-v- -1493.

## 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 = -393.0543645482 Hartrees