AlH2OH

H3
\
AL1 - O2
/ \
H4H5
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= 1.084
O2 charge=-0.819
H3 charge=-0.306
H4 charge=-0.353
H5 charge= 0.393
with a dipole moment of 1.39422 Debye

Bond Lengths:

between AL1 and O2: distance=1.739 ang___ between AL1 and H3: distance=1.596 ang___
between AL1 and H4: distance=1.604 ang___ between O2 and H5: distance=0.971 ang___

Bond Angles:

for H3-AL1-O2: angle=116.0 deg___ for H4-AL1-O2: angle=119.1 deg___
for H5-O2-AL1: angle=120.6 deg___

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Bond Orders (Mulliken):

between AL1 and O2: order=0.802___ between AL1 and H3: order=0.962___
between AL1 and H4: order=0.949___ between O2 and H5: order=0.863___

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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 Al1-O2 with 1.9917 electrons
__has 8.90% Al 1 character in a sp2.25 d0.05 hybrid
__has 91.10% O 2 character in a sp1.08 hybrid

2. A bonding orbital for Al1-H3 with 1.9784 electrons
__has 27.65% Al 1 character in a sp1.75 hybrid
__has 72.35% H 3 character in a s orbital

3. A bonding orbital for Al1-H4 with 1.9746 electrons
__has 26.99% Al 1 character in a sp1.91 d0.05 hybrid
__has 73.01% H 4 character in a s orbital

4. A bonding orbital for O2-H5 with 1.9956 electrons
__has 74.37% O 2 character in a s0.80 p3 hybrid
__has 25.63% H 5 character in a s orbital

12. A lone pair orbital for O2 with 1.9857 electrons
__made from a sp2.20 hybrid

13. A lone pair orbital for O2 with 1.9424 electrons
__made from a p3 hybrid

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

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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 bonding donor orbital, 2, for Al1-H3 with the antibonding acceptor orbital, 70, for Al1-O2 is 21.7 kJ/mol.

The interaction of bonding donor orbital, 2, for Al1-H3 with the antibonding acceptor orbital, 72, for Al1-H4 is 22.3 kJ/mol.

The interaction of bonding donor orbital, 3, for Al1-H4 with the antibonding acceptor orbital, 70, for Al1-O2 is 37.1 kJ/mol.

The interaction of bonding donor orbital, 3, for Al1-H4 with the antibonding acceptor orbital, 71, for Al1-H3 is 21.7 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the lone pair acceptor orbital, 11, for Al1 is 105. 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.

16 ----- 1.568

15 ----- 0.649


14 ----- -0.758


13 ----- -2.018


12 -^-v- -7.103

11 -^-v- -7.709

10 -^-v- -8.046


9 -^-v- -9.530


8 -^-v- -12.30


7 -^-v- -23.92


6 -^-v- -68.91
5 -^-v- -68.98

4 -^-v- -69.36


3 -^-v- -106.3


2 -^-v- -506.1


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 = -319.5441891648 Hartrees

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