PO43-, phosphate ion

O3
\
O5 - P1 - O2
/
O4
The ion charge is -3.

Tell me about atomic charges, the 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= 1.659
O2 charge=-1.164
O3 charge=-1.163
O4 charge=-1.164
O5 charge=-1.165
with a dipole moment of 0.01358 Debye

Bond Lengths:

between P1 and O2: distance=1.625 ang___ between P1 and O3: distance=1.625 ang___
between P1 and O4: distance=1.625 ang___ between P1 and O5: distance=1.626 ang___
between O2 and O3: distance=2.653 ang___ between O2 and O4: distance=2.654 ang___
between O2 and O5: distance=2.654 ang___ between O3 and O4: distance=2.653 ang___
between O3 and O5: distance=2.652 ang___ between O4 and O5: distance=2.658 ang___

Bond Angles:

for O3-P1-O2: angle=109.4 deg___ for O4-P1-O2: angle=109.4 deg___
for O5-P1-O2: angle=109.4 deg___

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Bond Orders (Mulliken):

between P1 and O2: order=1.342___ between P1 and O3: order=1.343___
between P1 and O4: order=1.342___ between P1 and O5: order=1.342___
between O2 and O3: order=-0.120___ between O2 and O4: order=-0.119___
between O2 and O5: order=-0.120___ between O3 and O4: order=-0.120___
between O3 and O5: order=-0.120___ between O4 and O5: order=-0.119___

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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 P1-O2 with 1.9877 electrons
__has 24.34% P 1 character in a sp2.90 d0.09 hybrid
__has 75.66% O 2 character in a sp2.69 hybrid

2. A bonding orbital for P1-O3 with 1.9877 electrons
__has 24.33% P 1 character in a sp2.90 d0.09 hybrid
__has 75.67% O 3 character in a sp2.69 hybrid

3. A bonding orbital for P1-O4 with 1.9876 electrons
__has 24.35% P 1 character in a sp2.90 d0.09 hybrid
__has 75.65% O 4 character in a sp2.69 hybrid

4. A bonding orbital for P1-O5 with 1.9876 electrons
__has 24.35% P 1 character in a sp2.90 d0.09 hybrid
__has 75.65% O 5 character in a sp2.69 hybrid

14. A lone pair orbital for O2 with 1.9840 electrons
__made from a sp0.37 hybrid

15. A lone pair orbital for O2 with 1.9355 electrons
__made from a p-pi orbital ( 99.97% p)

16. A lone pair orbital for O2 with 1.9353 electrons
__made from a p-pi orbital ( 99.97% p)

17. A lone pair orbital for O3 with 1.9840 electrons
__made from a sp0.37 hybrid

18. A lone pair orbital for O3 with 1.9355 electrons
__made from a p-pi orbital ( 99.97% p)

19. A lone pair orbital for O3 with 1.9354 electrons
__made from a p-pi orbital ( 99.97% p)

20. A lone pair orbital for O4 with 1.9840 electrons
__made from a sp0.37 hybrid

21. A lone pair orbital for O4 with 1.9355 electrons
__made from a p-pi orbital ( 99.97% p)

22. A lone pair orbital for O4 with 1.9353 electrons
__made from a p-pi orbital ( 99.97% p)

23. A lone pair orbital for O5 with 1.9840 electrons
__made from a sp0.36 hybrid

24. A lone pair orbital for O5 with 1.9355 electrons
__made from a p-pi orbital ( 99.97% p)

25. A lone pair orbital for O5 with 1.9354 electrons
__made from a p-pi orbital ( 99.97% p)

124. A antibonding orbital for P1-O2 with 0.1101 electrons
__has 75.66% P 1 character in a sp2.90 d0.09 hybrid
__has 24.34% O 2 character in a sp2.69 hybrid

125. A antibonding orbital for P1-O3 with 0.1101 electrons
__has 75.67% P 1 character in a sp2.90 d0.09 hybrid
__has 24.33% O 3 character in a sp2.69 hybrid

126. A antibonding orbital for P1-O4 with 0.1101 electrons
__has 75.65% P 1 character in a sp2.90 d0.09 hybrid
__has 24.35% O 4 character in a sp2.69 hybrid

127. A antibonding orbital for P1-O5 with 0.1102 electrons
__has 75.65% P 1 character in a sp2.90 d0.09 hybrid
__has 24.35% O 5 character in a sp2.69 hybrid

-With core pairs on: P 1 P 1 P 1 P 1 P 1 O 2 O 3 O 4 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 the second lone pair donor orbital, 15, for O2 with the antibonding acceptor orbital, 126, for P1-O4 is 58.6 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O2 with the antibonding acceptor orbital, 127, for P1-O5 is 40.7 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O2 with the antibonding acceptor orbital, 125, for P1-O3 is 65.7 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O2 with the antibonding acceptor orbital, 127, for P1-O5 is 26.6 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 126, for P1-O4 is 43.8 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 127, for P1-O5 is 56.3 kJ/mol.

The interaction of the third lone pair donor orbital, 19, for O3 with the antibonding acceptor orbital, 124, for P1-O2 is 66.6 kJ/mol.

The interaction of the third lone pair donor orbital, 19, for O3 with the antibonding acceptor orbital, 126, for P1-O4 is 23.4 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 124, for P1-O2 is 58.5 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 125, for P1-O3 is 40.6 kJ/mol.

The interaction of the third lone pair donor orbital, 22, for O4 with the antibonding acceptor orbital, 125, for P1-O3 is 26.6 kJ/mol.

The interaction of the third lone pair donor orbital, 22, for O4 with the antibonding acceptor orbital, 127, for P1-O5 is 65.7 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O5 with the antibonding acceptor orbital, 124, for P1-O2 is 42.9 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O5 with the antibonding acceptor orbital, 125, for P1-O3 is 56.8 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O5 with the antibonding acceptor orbital, 124, for P1-O2 is 24.3 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O5 with the antibonding acceptor orbital, 126, for P1-O4 is 66.3 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.

29 ----- 18.48 28 ----- 18.47 27 ----- 18.46
26 ----- 17.07

25 -^-v- 11.20 24 -^-v- 11.20 23 -^-v- 11.20

22 -^-v- 9.706 21 -^-v- 9.702 20 -^-v- 9.698
19 -^-v- 9.564 18 -^-v- 9.561

17 -^-v- 7.186 16 -^-v- 7.179 15 -^-v- 7.171

14 -^-v- 4.589


13 -^-v- -4.994 12 -^-v- -4.999 11 -^-v- -5.013

10 -^-v- -7.327


9 -^-v- -108.0 8 -^-v- -108.0 7 -^-v- -108.1

6 -^-v- -155.6


5 -^-v- -488.2 4 -^-v- -488.2 3 -^-v- -488.2 2 -^-v- -488.2


1 -^-v- -2053.

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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 = -642.1065427429 Hartrees

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