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1. A bonding orbital for Al1-P2 with 2.0000 electrons
2. A bonding orbital for Al1-P2 with 2.0000 electrons
3. A bonding orbital for Al1-P2 with 2.0000 electrons
14. A lone pair orbital for Al1 with 0.1246 electrons
15. A lone pair orbital for P2 with 1.8755 electrons
-With core pairs on:Al 1 Al 1 Al 1 Al 1 Al 1 P 2 P 2 P 2 P 2 P 2 -
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18 ----- 0.097
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Total electronic energy = -583.7307377109 Hartrees
Bond Lengths:
between AL1 and P2: distance=2.104 ang___
Bond Orders (Mulliken):
between AL1 and P2: order=2.037___
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.
Please note that your structure can't be well described by a single
Lewis structure, because of extensive delocalization.
Hybridization in the Best Lewis Structure
__has 71.55% Al 1 character in a s orbital
__has 28.45% P 2 character in a p3 hybrid
__has 15.62% Al 1 character in a p-pi orbital ( 96.92% p 3.08% d)
__has 84.38% P 2 character in a p-pi orbital ( 99.70% p 0.30% d)
__has 15.62% Al 1 character in a p-pi orbital ( 96.92% p 3.08% d)
__has 84.38% P 2 character in a p-pi orbital ( 99.70% p 0.30% d)
__made from a p3 hybrid
__made from a s orbital
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.
17 ----- -2.189 16 ----- -2.190
15 ----- -5.587
14 -^-v- -5.230 13 -^-v- -5.230
12 -^-v- -8.429
11 -^-v- -13.91
10 -^-v- -70.54 9 -^-v- -70.54
8 -^-v- -70.64
7 -^-v- -107.8
6 -^-v- -122.8 5 -^-v- -122.8
4 -^-v- -123.3
3 -^-v- -170.5
2 -^-v- -1501.
1 -^-v- -2068.
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.