AlP

AL1 = P2
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= 0.488
P2 charge=-0.488
with a dipole moment of 3.68640 Debye

Bond Lengths:

between AL1 and P2: distance=2.104 ang___

Bond Orders (Mulliken):

between AL1 and P2: order=2.037___

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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. 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

1. A bonding orbital for Al1-P2 with 2.0000 electrons
__has 71.55% Al 1 character in a s orbital
__has 28.45% P 2 character in a p3 hybrid

2. A bonding orbital for Al1-P2 with 2.0000 electrons
__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)

3. A bonding orbital for Al1-P2 with 2.0000 electrons
__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)

14. A lone pair orbital for Al1 with 0.1246 electrons
__made from a p3 hybrid

15. A lone pair orbital for P2 with 1.8755 electrons
__made from a s orbital

-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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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.

18 ----- 0.097


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.

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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 = -583.7307377109 Hartrees

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