PO3-

O3
\\
P1 = O2
//
O4
The ion charge is -1.

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

P1 charge= 1.207
O2 charge=-0.735
O3 charge=-0.735
O4 charge=-0.736
with a dipole moment of 0.00082 Debye

Bond Lengths:

between P1 and O2: distance=1.526 ang___ between P1 and O3: distance=1.525 ang___
between P1 and O4: distance=1.526 ang___ between O2 and O3: distance=2.642 ang___
between O2 and O4: distance=2.645 ang___ between O3 and O4: distance=2.642 ang___

Bond Angles:

for O3-P1-O2: angle=119.9 deg___ for O4-P1-O2: angle=120.1 deg___

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Bond Orders (Mulliken):

between P1 and O2: order=1.716___ between P1 and O3: order=1.716___
between P1 and O4: order=1.716___ between O2 and O3: order=-0.174___
between O2 and O4: order=-0.173___ between O3 and O4: order=-0.174___

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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 P1-O2 with 1.9875 electrons
__has 26.71% P 1 character in a sp1.95 d0.05 hybrid
__has 73.29% O 2 character in a sp2.71 hybrid

2. A bonding orbital for P1-O3 with 1.9875 electrons
__has 26.68% P 1 character in a sp1.95 d0.05 hybrid
__has 73.32% O 3 character in a sp2.70 hybrid

3. A bonding orbital for P1-O3 with 1.9991 electrons
__has 12.12% P 1 character in a p-pi orbital ( 93.26% p 6.74% d)
__has 87.88% O 3 character in a p-pi orbital ( 99.90% p 0.10% d)

4. A bonding orbital for P1-O4 with 1.9875 electrons
__has 26.71% P 1 character in a sp1.95 d0.05 hybrid
__has 73.29% O 4 character in a sp2.71 hybrid

13. A lone pair orbital for O2 with 1.9793 electrons
__made from a sp0.36 hybrid

14. A lone pair orbital for O2 with 1.9102 electrons
__made from a p-pi orbital ( 99.91% p 0.08% d)

15. A lone pair orbital for O2 with 1.7956 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

16. A lone pair orbital for O3 with 1.9792 electrons
__made from a sp0.36 hybrid

17. A lone pair orbital for O3 with 1.9102 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

18. A lone pair orbital for O4 with 1.9793 electrons
__made from a sp0.36 hybrid

19. A lone pair orbital for O4 with 1.9103 electrons
__made from a p-pi orbital ( 99.91% p 0.08% d)

20. A lone pair orbital for O4 with 1.7956 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

102. A antibonding orbital for P1-O3 with 0.3170 electrons
__has 87.88% P 1 character in a p-pi orbital ( 93.26% p 6.74% d)
__has 12.12% O 3 character in a p-pi orbital ( 99.90% p 0.10% d)

-With core pairs on: P 1 P 1 P 1 P 1 P 1 O 2 O 3 O 4 -

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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 O2 with the antibonding acceptor orbital, 101, for P1-O3 is 74.5 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 103, for P1-O4 is 74.6 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for O2 with the second antibonding acceptor orbital, 102, for P1-O3 is 266. kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 100, for P1-O2 is 74.7 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 103, for P1-O4 is 74.7 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O4 with the antibonding acceptor orbital, 100, for P1-O2 is 74.6 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O4 with the antibonding acceptor orbital, 101, for P1-O3 is 74.5 kJ/mol.

The interaction of the third lone pair donor orbital, 20, for O4 with the second antibonding acceptor orbital, 102, for P1-O3 is 266. 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 ----- 8.211 23 ----- 8.200

22 ----- 4.005

21 ----- 3.549


20 -^-v- -0.909


19 -^-v- -2.171 18 -^-v- -2.171

17 -^-v- -2.517 16 -^-v- -2.521


15 -^-v- -4.725 14 -^-v- -4.727

13 -^-v- -4.845


12 -^-v- -7.062


11 -^-v- -18.04 10 -^-v- -18.04


9 -^-v- -20.05


8 -^-v- -119.8 7 -^-v- -119.8

6 -^-v- -120.1


5 -^-v- -167.5


4 -^-v- -500.7 3 -^-v- -500.7 2 -^-v- -500.7


1 -^-v- -2065.

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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 = -567.3026645455 Hartrees

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