AlH(OH)2

H4
\
H6O3
\ /
O1 - AL2
\
H5
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

O1 charge=-0.915
AL2 charge= 1.219
O3 charge=-0.889
H4 charge= 0.420
H5 charge=-0.273
H6 charge= 0.437
with a dipole moment of 2.36677 Debye

Bond Lengths:

between O1 and AL2: distance=1.725 ang___ between O1 and H6: distance=0.968 ang___
between AL2 and O3: distance=1.736 ang___ between AL2 and H5: distance=1.583 ang___
between O3 and H4: distance=0.971 ang___

Bond Angles:

for O3-AL2-O1: angle=123.3 deg___ for H4-O3-AL2: angle=121.1 deg___
for H5-AL2-O1: angle=117.1 deg___ for H6-O1-AL2: angle=129.1 deg___

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Bond Orders (Mulliken):

between O1 and AL2: order=0.854___ between O1 and H6: order=0.859___
between AL2 and O3: order=0.884___ between AL2 and H5: order=1.000___
between O3 and H4: order=0.868___

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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 O1-Al2 with 1.9911 electrons
__has 91.39% O 1 character in a sp1.09 hybrid
__has 8.61% Al 2 character in a sp2.27 d0.06 hybrid

2. A bonding orbital for O1-H6 with 1.9964 electrons
__has 74.81% O 1 character in a s0.94 p3 hybrid
__has 25.19% H 6 character in a s orbital

3. A bonding orbital for Al2-O3 with 1.9904 electrons
__has 8.84% Al 2 character in a sp2.22 d0.06 hybrid
__has 91.16% O 3 character in a sp1.24 hybrid

4. A bonding orbital for Al2-H5 with 1.9789 electrons
__has 26.73% Al 2 character in a sp1.49 hybrid
__has 73.27% H 5 character in a s orbital

5. A bonding orbital for O3-H4 with 1.9953 electrons
__has 74.32% O 3 character in a s0.84 p3 hybrid
__has 25.68% H 4 character in a s orbital

13. A lone pair orbital for O1 with 1.9798 electrons
__made from a sp2.55 hybrid

14. A lone pair orbital for O1 with 1.9513 electrons
__made from a p3 hybrid

16. A lone pair orbital for O3 with 1.9819 electrons
__made from a sp1.96 hybrid

17. A lone pair orbital for O3 with 1.9501 electrons
__made from a p-pi orbital ( 99.96% p)

-With core pairs on: O 1 Al 2 Al 2 Al 2 Al 2 Al 2 O 3 -

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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 O1 with the lone pair acceptor orbital, 15, for Al2 is 84.4 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O3 with the lone pair acceptor orbital, 15, for Al2 is 87.4 kJ/mol.

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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.

20 ----- 1.370

19 ----- 0.233


18 ----- -1.162
17 ----- -1.258


16 -^-v- -7.469

15 -^-v- -7.606

14 -^-v- -7.988

13 -^-v- -8.160

12 -^-v- -8.781


11 -^-v- -12.08

10 -^-v- -12.77


9 -^-v- -23.87

8 -^-v- -24.09


7 -^-v- -68.96
6 -^-v- -69.05

5 -^-v- -69.38


4 -^-v- -106.3


3 -^-v- -506.1
2 -^-v- -506.2


1 -^-v- -1500.

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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 = -394.8695259769 Hartrees

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