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 1.9186 electrons
__has 19.13% P 1 character in a sp2.53 d1.22 hybrid
__has 80.87% O 2 character in a sp2.58 hybrid
2. A bonding orbital for P1-O4 with 1.9028 electrons
__has 18.16% P 1 character in a sp2.09 d1.36 hybrid
__has 81.84% O 4 character in a sp2.66 hybrid
3. A bonding orbital for P1-O6 with 1.9093 electrons
__has 18.30% P 1 character in a sp2.03 d1.23 hybrid
__has 81.70% O 6 character in a sp2.76 hybrid
4. A bonding orbital for P1-O8 with 1.9381 electrons
__has 22.25% P 1 character in a sp2.32 d0.61 hybrid
__has 77.75% O 8 character in a s0.99 p3 hybrid
5. A bonding orbital for P1-O8 with 1.9605 electrons
__has 6.97% P 1 character in a p3 d2.66 hybrid
__has 93.03% O 8 character in a p3 hybrid
6. A bonding orbital for P1-O8 with 1.9453 electrons
__has 9.44% P 1 character in a s0.42 p3 d2.30 hybrid
__has 90.56% O 8 character in a s0.17 p3 hybrid
7. A bonding orbital for O2-H3 with 1.9873 electrons
__has 75.65% O 2 character in a s0.95 p3 hybrid
__has 24.35% H 3 character in a s orbital
8. A bonding orbital for O4-H5 with 1.9879 electrons
__has 75.71% O 4 character in a s0.96 p3 hybrid
__has 24.29% H 5 character in a s orbital
9. A bonding orbital for O6-H7 with 1.9890 electrons
__has 75.78% O 6 character in a s0.96 p3 hybrid
__has 24.22% H 7 character in a s orbital
19. A lone pair orbital for O2 with 1.9763 electrons
__made from a sp1.08 hybrid
20. A lone pair orbital for O2 with 1.9454 electrons
__made from a p3 hybrid
21. A lone pair orbital for O4 with 1.9755 electrons
__made from a sp1.07 hybrid
22. A lone pair orbital for O4 with 1.9491 electrons
__made from a p3 hybrid
23. A lone pair orbital for O6 with 1.9782 electrons
__made from a sp1.03 hybrid
24. A lone pair orbital for O6 with 1.9490 electrons
__made from a p3 hybrid
25. A lone pair orbital for O8 with 1.9789 electrons
__made from a sp0.43 hybrid
141. A antibonding orbital for P1-O8 with 0.1390 electrons
__has 93.03% P 1 character in a p3 d2.66 hybrid
__has 6.97% O 8 character in a p3 hybrid
142. A antibonding orbital for P1-O8 with 0.1362 electrons
__has 90.56% P 1 character in a s0.42 p3 d2.30 hybrid
__has 9.44% O 8 character in a s0.17 p3 hybrid
-With core pairs on: P 1 P 1 P 1 P 1 P 1 O 2 O 4 O 6 O 8 -
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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, 1, for P1-O2 with
the antibonding acceptor orbital, 138, for P1-O4 is 64.6 kJ/mol.
The interaction of bonding donor orbital, 1, for P1-O2 with
the antibonding acceptor orbital, 139, for P1-O6 is 54.3 kJ/mol.
The interaction of bonding donor orbital, 1, for P1-O2 with
the third antibonding acceptor orbital, 142, for P1-O8 is 326. kJ/mol.
The interaction of bonding donor orbital, 2, for P1-O4 with
the antibonding acceptor orbital, 137, for P1-O2 is 74.4 kJ/mol.
The interaction of bonding donor orbital, 2, for P1-O4 with
the antibonding acceptor orbital, 139, for P1-O6 is 75.8 kJ/mol.
The interaction of bonding donor orbital, 2, for P1-O4 with
the second antibonding acceptor orbital, 141, for P1-O8 is 313. kJ/mol.
The interaction of bonding donor orbital, 2, for P1-O4 with
the third antibonding acceptor orbital, 142, for P1-O8 is 47.8 kJ/mol.
The interaction of bonding donor orbital, 3, for P1-O6 with
the antibonding acceptor orbital, 137, for P1-O2 is 57.4 kJ/mol.
The interaction of bonding donor orbital, 3, for P1-O6 with
the antibonding acceptor orbital, 138, for P1-O4 is 84.9 kJ/mol.
The interaction of bonding donor orbital, 3, for P1-O6 with
the antibonding acceptor orbital, 140, for P1-O8 is 66.3 kJ/mol.
The interaction of bonding donor orbital, 3, for P1-O6 with
the second antibonding acceptor orbital, 141, for P1-O8 is 236. kJ/mol.
The interaction of bonding donor orbital, 3, for P1-O6 with
the third antibonding acceptor orbital, 142, for P1-O8 is 35.0 kJ/mol.
The interaction of bonding donor orbital, 4, for P1-O8 with
the antibonding acceptor orbital, 137, for P1-O2 is 23.6 kJ/mol.
The interaction of bonding donor orbital, 4, for P1-O8 with
the antibonding acceptor orbital, 139, for P1-O6 is 76.4 kJ/mol.
The interaction of bonding donor orbital, 4, for P1-O8 with
the third antibonding acceptor orbital, 142, for P1-O8 is 185. kJ/mol.
The interaction of the second bonding donor orbital, 5, for P1-O8 with
the antibonding acceptor orbital, 138, for P1-O4 is 82.4 kJ/mol.
The interaction of the second bonding donor orbital, 5, for P1-O8 with
the antibonding acceptor orbital, 139, for P1-O6 is 66.8 kJ/mol.
The interaction of the third bonding donor orbital, 6, for P1-O8 with
the antibonding acceptor orbital, 137, for P1-O2 is 98.0 kJ/mol.
The interaction of the third bonding donor orbital, 6, for P1-O8 with
the antibonding acceptor orbital, 140, for P1-O8 is 84.1 kJ/mol.
The interaction of bonding donor orbital, 7, for O2-H3 with
the antibonding acceptor orbital, 140, for P1-O8 is 26.7 kJ/mol.
The interaction of bonding donor orbital, 9, for O6-H7 with
the second antibonding acceptor orbital, 141, for P1-O8 is 34.1 kJ/mol.
The interaction of lone pair donor orbital, 19, for O2 with
the third antibonding acceptor orbital, 142, for P1-O8 is 73.7 kJ/mol.
The interaction of the second lone pair donor orbital, 20, for O2 with
the antibonding acceptor orbital, 139, for P1-O6 is 27.5 kJ/mol.
The interaction of the second lone pair donor orbital, 20, for O2 with
the second antibonding acceptor orbital, 141, for P1-O8 is 30.8 kJ/mol.
The interaction of lone pair donor orbital, 21, for O4 with
the second antibonding acceptor orbital, 141, for P1-O8 is 29.5 kJ/mol.
The interaction of the second lone pair donor orbital, 22, for O4 with
the antibonding acceptor orbital, 139, for P1-O6 is 23.1 kJ/mol.
The interaction of the second lone pair donor orbital, 22, for O4 with
the antibonding acceptor orbital, 140, for P1-O8 is 25.3 kJ/mol.
The interaction of lone pair donor orbital, 23, for O6 with
the third antibonding acceptor orbital, 142, for P1-O8 is 26.1 kJ/mol.
The interaction of the second lone pair donor orbital, 24, for O6 with
the antibonding acceptor orbital, 137, for P1-O2 is 36.1 kJ/mol.
The interaction of the second antibonding donor orbital, 141, for P1-O8 with
the antibonding acceptor orbital, 138, for P1-O4 is 253. kJ/mol.
The interaction of the second antibonding donor orbital, 141, for P1-O8 with
the antibonding acceptor orbital, 139, for P1-O6 is 252. kJ/mol.
The interaction of the third antibonding donor orbital, 142, for P1-O8 with
the antibonding acceptor orbital, 137, for P1-O2 is 356. kJ/mol.
The interaction of the third antibonding donor orbital, 142, for P1-O8 with
the antibonding acceptor orbital, 138, for P1-O4 is 43.0 kJ/mol.
The interaction of the third antibonding donor orbital, 142, for P1-O8 with
the antibonding acceptor orbital, 139, for P1-O6 is 31.2 kJ/mol.
The interaction of the third antibonding donor orbital, 142, for P1-O8 with
the antibonding acceptor orbital, 143, for O2-H3 is 20.3 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 ----- 1.600
28 ----- 0.601
27 ----- 0.526
26 ----- -0.898
25 -^-v- -7.450
24 -^-v- -7.616
23 -^-v- -8.478
22 -^-v- -9.189
21 -^-v- -9.514
20 -^-v- -9.801
19 -^-v- -10.28
18 -^-v- -11.20
17 -^-v- -11.63
16 -^-v- -14.30
15 -^-v- -14.68
14 -^-v- -16.64
13 -^-v- -24.21
12 -^-v- -26.09
11 -^-v- -26.11
10 -^-v- -27.81
9 -^-v- -126.7
8 -^-v- -126.9
7 -^-v- -126.9
6 -^-v- -174.4
5 -^-v- -506.0
4 -^-v- -507.9
3 -^-v- -507.9
2 -^-v- -508.0
1 -^-v- -2072.
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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 = -644.3293052521 Hartrees
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