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 O1-P2 with 1.9871 electrons
__has 77.77% O 1 character in a sp2.42 hybrid
__has 22.23% P 2 character in a s0.90 p3 d0.09 hybrid
2. A bonding orbital for O1-H7 with 1.9904 electrons
__has 75.66% O 1 character in a s0.96 p3 hybrid
__has 24.34% H 7 character in a s orbital
3. A bonding orbital for P2-O3 with 1.9865 electrons
__has 22.20% P 2 character in a s0.87 p3 d0.10 hybrid
__has 77.80% O 3 character in a sp2.52 hybrid
4. A bonding orbital for P2-O5 with 1.9885 electrons
__has 27.24% P 2 character in a sp2.16 hybrid
__has 72.76% O 5 character in a sp2.18 hybrid
5. A bonding orbital for P2-H6 with 1.9663 electrons
__has 45.18% P 2 character in a sp2.93 d0.09 hybrid
__has 54.82% H 6 character in a s orbital
6. A bonding orbital for O3-H4 with 1.9901 electrons
__has 75.75% O 3 character in a s0.95 p3 hybrid
__has 24.25% H 4 character in a s orbital
15. A lone pair orbital for O1 with 1.9756 electrons
__made from a sp1.14 hybrid
16. A lone pair orbital for O1 with 1.9453 electrons
__made from a p3 hybrid
17. A lone pair orbital for O3 with 1.9790 electrons
__made from a sp1.10 hybrid
18. A lone pair orbital for O3 with 1.9494 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)
19. A lone pair orbital for O5 with 1.9834 electrons
__made from a sp0.45 hybrid
20. A lone pair orbital for O5 with 1.8467 electrons
__made from a p3 hybrid
21. A lone pair orbital for O5 with 1.8357 electrons
__made from a p3 hybrid
116. A antibonding orbital for O1-P2 with 0.1357 electrons
__has 22.23% O 1 character in a sp2.42 hybrid
__has 77.77% P 2 character in a s0.90 p3 d0.09 hybrid
118. A antibonding orbital for P2-O3 with 0.1357 electrons
__has 77.80% P 2 character in a s0.87 p3 d0.10 hybrid
__has 22.20% O 3 character in a sp2.52 hybrid
120. A antibonding orbital for P2-H6 with 0.1019 electrons
__has 54.82% P 2 character in a sp2.93 d0.09 hybrid
__has 45.18% H 6 character in a s orbital
-With core pairs on: O 1 P 2 P 2 P 2 P 2 P 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 bonding donor orbital, 5, for P2-H6 with
the antibonding acceptor orbital, 116, for O1-P2 is 28.2 kJ/mol.
The interaction of bonding donor orbital, 5, for P2-H6 with
the antibonding acceptor orbital, 118, for P2-O3 is 29.9 kJ/mol.
The interaction of the second lone pair donor orbital, 16, for O1 with
the antibonding acceptor orbital, 118, for P2-O3 is 55.1 kJ/mol.
The interaction of the second lone pair donor orbital, 16, for O1 with
the antibonding acceptor orbital, 119, for P2-O5 is 31.4 kJ/mol.
The interaction of lone pair donor orbital, 17, for O3 with
the antibonding acceptor orbital, 119, for P2-O5 is 22.2 kJ/mol.
The interaction of the second lone pair donor orbital, 18, for O3 with
the antibonding acceptor orbital, 116, for O1-P2 is 37.7 kJ/mol.
The interaction of the second lone pair donor orbital, 18, for O3 with
the antibonding acceptor orbital, 120, for P2-H6 is 33.5 kJ/mol.
The interaction of the second lone pair donor orbital, 20, for O5 with
the antibonding acceptor orbital, 118, for P2-O3 is 138. kJ/mol.
The interaction of the second lone pair donor orbital, 20, for O5 with
the antibonding acceptor orbital, 120, for P2-H6 is 72.1 kJ/mol.
The interaction of the third lone pair donor orbital, 21, for O5 with
the antibonding acceptor orbital, 116, for O1-P2 is 157. kJ/mol.
The interaction of the third lone pair donor orbital, 21, for O5 with
the antibonding acceptor orbital, 118, for P2-O3 is 20.0 kJ/mol.
The interaction of the third lone pair donor orbital, 21, for O5 with
the antibonding acceptor orbital, 120, for P2-H6 is 40.9 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.
25 ----- 1.577
24 ----- 0.547
23 ----- 0.006
22 ----- -0.371
21 -^-v- -7.415
20 -^-v- -7.527
19 -^-v- -8.566
18 -^-v- -9.209
17 -^-v- -9.466
16 -^-v- -10.57
15 -^-v- -11.62
14 -^-v- -12.32
13 -^-v- -14.12
12 -^-v- -16.77
11 -^-v- -24.13
10 -^-v- -25.97
9 -^-v- -27.14
8 -^-v- -126.1
7 -^-v- -126.2
6 -^-v- -126.3
5 -^-v- -173.8
4 -^-v- -505.9
3 -^-v- -507.8
2 -^-v- -507.8
1 -^-v- -2071.
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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 = -569.0356429584 Hartrees
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