HOAlH-

H3O2
\ / \
AL1H4
The ion charge is -1.

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=-0.324
O2 charge=-0.315
H3 charge=-0.287
H4 charge=-0.071
with a dipole moment of 4.79125 Debye

Bond Lengths:

between AL1 and O2: distance=1.848 ang___ between AL1 and H3: distance=1.739 ang___
between O2 and H4: distance=0.975 ang___

Bond Angles:

for H3-AL1-O2: angle=98.92 deg___ for H4-O2-AL1: angle=103.0 deg___

Top of page.

Bond Orders (Mulliken):

between AL1 and O2: order=0.298___ between AL1 and H3: order=0.758___
between O2 and H4: order=0.894___

Top of page.

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 1.9923 electrons
__has 6.37% Al 1 character in a s0.50 p3 d0.09 hybrid
__has 93.63% O 2 character in a sp1.13 hybrid

2. A bonding orbital for Al1-H3 with 1.9867 electrons
__has 20.65% Al 1 character in a s0.56 p3 d0.06 hybrid
__has 79.35% H 3 character in a s orbital

3. A bonding orbital for O2-H4 with 1.9939 electrons
__has 72.08% O 2 character in a s0.58 p3 hybrid
__has 27.92% H 4 character in a s orbital

10. A lone pair orbital for Al1 with 1.9909 electrons
__made from a sp0.32 hybrid

12. A lone pair orbital for O2 with 1.9926 electrons
__made from a sp1.69 hybrid

13. A lone pair orbital for O2 with 1.9553 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 -

Top of page.

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 bonding donor orbital, 2, for Al1-H3 with the antibonding acceptor orbital, 65, for Al1-O2 is 20.1 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the second lone pair acceptor orbital, 11, for Al1 is 74.4 kJ/mol.

Top of page.

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.

16 ----- 7.247

15 ----- 5.803

14 ----- 4.036

13 ----- 3.168

12 -^-v- 1.454


11 -^-v- -1.705
10 -^-v- -1.770


9 -^-v- -3.145


8 -^-v- -5.732


7 -^-v- -17.98


6 -^-v- -62.57
5 -^-v- -62.60

4 -^-v- -62.81


3 -^-v- -99.89


2 -^-v- -500.2


1 -^-v- -1493.

Top of page.

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 = -318.9469897499 Hartrees

Top of page.

-> Return to Molecular Structure Page. -> Return to Chemistry Home Page