## HOAlO, HOAl=O

 H3 / O4 = Al1 - 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

AL1 charge= 1.177
O2 charge=-0.710
H3 charge= 0.363
O4 charge=-0.830
with a dipole moment of 4.75542 Debye

## Bond Lengths:

between AL1 and O2: distance=1.710 ang___ between AL1 and O4: distance=1.631 ang___
between O2 and H3: distance=0.972 ang___

## Bond Angles:

for H3-O2-AL1: angle=123.3 deg___ for O4-AL1-O2: angle=179.0 deg___

## Bond Orders (Mulliken):

between AL1 and O2: order=0.874___ between AL1 and O4: order=1.780___
between O2 and H3: order=0.840___

## 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 1.9953 electrons
__has 9.09% Al 1 character in a sp1.47 hybrid
__has 90.91% O 2 character in a sp1.82 hybrid

2. A bonding orbital for Al1-O4 with 1.9866 electrons
__has 14.03% Al 1 character in a sp0.96 hybrid
__has 85.97% O 4 character in a s0.78 p3 hybrid

3. A bonding orbital for Al1-O4 with 1.9989 electrons
__has 5.96% Al 1 character in a p3 d0.29 hybrid
__has 94.04% O 4 character in a p3 hybrid

4. A bonding orbital for Al1-O4 with 1.9950 electrons
__has 7.09% Al 1 character in a s0.32 p3 d0.26 hybrid
__has 92.91% O 4 character in a s0.07 p3 hybrid

5. A bonding orbital for O2-H3 with 1.9938 electrons
__has 75.51% O 2 character in a sp2.86 hybrid
__has 24.49% H 3 character in a s orbital

13. A lone pair orbital for O2 with 1.9758 electrons

14. A lone pair orbital for O2 with 1.9562 electrons
__made from a p-pi orbital ( 99.96% p)

15. A lone pair orbital for O4 with 1.9780 electrons

-With core pairs on:Al 1 Al 1 Al 1 Al 1 Al 1 O 2 O 4 -

#### 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 the second lone pair donor orbital, 14, for O2 with the second antibonding acceptor orbital, 83, for Al1-O4 is 38.7 kJ/mol.

The interaction of lone pair donor orbital, 15, for O4 with the antibonding acceptor orbital, 81, for Al1-O2 is 38.6 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 ----- 0.202

18 ----- -1.034

17 ----- -1.300

16 ----- -3.525

15 -^-v- -6.383
14 -^-v- -6.425

13 -^-v- -7.676

12 -^-v- -8.988

11 -^-v- -9.709

10 -^-v- -13.68

9 -^-v- -21.07

8 -^-v- -25.32

7 -^-v- -69.60

6 -^-v- -70.08
5 -^-v- -70.11

4 -^-v- -107.1

3 -^-v- -505.1

2 -^-v- -507.5

1 -^-v- -1500.

## 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 = -393.6025525911 Hartrees