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 1.9926 electrons
__has 90.92% O 1 character in a sp1.46 hybrid
__has 9.08% Al 2 character in a sp1.95 hybrid
2. A bonding orbital for O1-H7 with 1.9941 electrons
__has 74.80% O 1 character in a s0.96 p3 hybrid
__has 25.20% H 7 character in a s orbital
3. A bonding orbital for Al2-O3 with 1.9920 electrons
__has 9.14% Al 2 character in a sp1.93 d0.05 hybrid
__has 90.86% O 3 character in a sp1.54 hybrid
4. A bonding orbital for Al2-O5 with 1.9925 electrons
__has 8.79% Al 2 character in a sp1.99 hybrid
__has 91.21% O 5 character in a sp1.32 hybrid
5. A bonding orbital for O3-H4 with 1.9927 electrons
__has 74.55% O 3 character in a s0.89 p3 hybrid
__has 25.45% H 4 character in a s orbital
6. A bonding orbital for O5-H6 with 1.9943 electrons
__has 74.90% O 5 character in a s0.97 p3 hybrid
__has 25.10% H 6 character in a s orbital
15. A lone pair orbital for O1 with 1.9794 electrons
__made from a sp1.83 hybrid
16. A lone pair orbital for O1 with 1.9536 electrons
__made from a p3 hybrid
17. A lone pair orbital for Al2 with 0.1253 electrons
__made from a p-pi orbital ( 99.99% p)
18. A lone pair orbital for O3 with 1.9823 electrons
__made from a sp1.64 hybrid
19. A lone pair orbital for O3 with 1.9522 electrons
__made from a p-pi orbital ( 99.96% p)
20. A lone pair orbital for O5 with 1.9801 electrons
__made from a sp2.05 hybrid
21. A lone pair orbital for O5 with 1.9530 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 O 5 -
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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 lone pair donor orbital, 15, for O1 with
the antibonding acceptor orbital, 118, for Al2-O3 is 25.8 kJ/mol.
The interaction of the second lone pair donor orbital, 16, for O1 with
the lone pair acceptor orbital, 17, for Al2 is 80.3 kJ/mol.
The interaction of lone pair donor orbital, 18, for O3 with
the antibonding acceptor orbital, 119, for Al2-O5 is 20.4 kJ/mol.
The interaction of the second lone pair donor orbital, 19, for O3 with
the lone pair acceptor orbital, 17, for Al2 is 83.2 kJ/mol.
The interaction of lone pair donor orbital, 20, for O5 with
the antibonding acceptor orbital, 116, for O1-Al2 is 24.8 kJ/mol.
The interaction of the second lone pair donor orbital, 21, for O5 with
the lone pair acceptor orbital, 17, for Al2 is 83.3 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.
24 ----- 0.452
23 ----- 0.344
22 ----- -0.292
21 ----- -1.669
20 -^-v- -7.429
19 -^-v- -7.545
18 -^-v- -8.149
17 -^-v- -8.182
16 -^-v- -8.218
15 -^-v- -8.376
14 -^-v- -11.94
13 -^-v- -12.10
12 -^-v- -12.83
11 -^-v- -23.86
10 -^-v- -23.97
9 -^-v- -24.24
8 -^-v- -69.15
7 -^-v- -69.17
6 -^-v- -69.54
5 -^-v- -106.5
4 -^-v- -506.1
3 -^-v- -506.2
2 -^-v- -506.3
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 = -470.1917674420 Hartrees
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