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 F1-O4 with 1.9915 electrons
__has 55.45% F 1 character in a s0.22 p3 hybrid
__has 44.55% O 4 character in a s0.26 p3 hybrid
2. A bonding orbital for P2-O3 with 1.9024 electrons
__has 18.38% P 2 character in a sp2.18 d1.54 hybrid
__has 81.62% O 3 character in a s0.81 p3 hybrid
3. A bonding orbital for P2-O4 with 1.9101 electrons
__has 19.39% P 2 character in a sp2.44 d1.16 hybrid
__has 80.61% O 4 character in a s0.95 p3 hybrid
4. A bonding orbital for P2-O5 with 1.9476 electrons
__has 24.88% P 2 character in a sp1.91 d0.32 hybrid
__has 75.12% O 5 character in a s0.88 p3 hybrid
5. A bonding orbital for P2-O5 with 1.9505 electrons
__has 9.19% P 2 character in a p2.37 d2 hybrid
__has 90.81% O 5 character in a p-pi orbital ( 99.85% p 0.14% d)
6. A bonding orbital for P2-O5 with 1.9335 electrons
__has 9.06% P 2 character in a s0.31 p3 d2.37 hybrid
__has 90.94% O 5 character in a s0.15 p3 hybrid
7. A bonding orbital for P2-O6 with 1.9020 electrons
__has 18.41% P 2 character in a sp2.18 d1.54 hybrid
__has 81.59% O 6 character in a s0.81 p3 hybrid
8. A bonding orbital for O3-O6 with 1.9618 electrons
__has 49.96% O 3 character in a s0.07 p3 hybrid
__has 50.04% O 6 character in a s0.07 p3 hybrid
19. A lone pair orbital for F1 with 1.9994 electrons
__made from a sp0.24 hybrid
20. A lone pair orbital for F1 with 1.9988 electrons
__made from a p3 hybrid
21. A lone pair orbital for F1 with 1.9963 electrons
__made from a s0.45 p3 hybrid
22. A lone pair orbital for O3 with 1.9915 electrons
__made from a sp0.31 hybrid
23. A lone pair orbital for O3 with 1.9490 electrons
__made from a p-pi orbital ( 99.92% p 0.07% d)
24. A lone pair orbital for O4 with 1.9876 electrons
__made from a sp0.47 hybrid
25. A lone pair orbital for O4 with 1.9408 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)
26. A lone pair orbital for O5 with 1.9781 electrons
__made from a sp0.37 hybrid
27. A lone pair orbital for O6 with 1.9915 electrons
__made from a sp0.31 hybrid
28. A lone pair orbital for O6 with 1.9488 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)
148. A antibonding orbital for P2-O5 with 0.1223 electrons
__has 90.81% P 2 character in a p2.37 d2 hybrid
__has 9.19% O 5 character in a p-pi orbital ( 99.85% p 0.14% d)
149. A antibonding orbital for P2-O5 with 0.1351 electrons
__has 90.94% P 2 character in a s0.31 p3 d2.37 hybrid
__has 9.06% O 5 character in a s0.15 p3 hybrid
-With core pairs on: F 1 P 2 P 2 P 2 P 2 P 2 O 3 O 4 O 5 O 6 -
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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, 2, for P2-O3 with
the antibonding acceptor orbital, 146, for P2-O4 is 63.2 kJ/mol.
The interaction of bonding donor orbital, 2, for P2-O3 with
the antibonding acceptor orbital, 147, for P2-O5 is 23.7 kJ/mol.
The interaction of bonding donor orbital, 2, for P2-O3 with
the second antibonding acceptor orbital, 148, for P2-O5 is 215. kJ/mol.
The interaction of bonding donor orbital, 2, for P2-O3 with
the third antibonding acceptor orbital, 149, for P2-O5 is 71.7 kJ/mol.
The interaction of bonding donor orbital, 2, for P2-O3 with
the antibonding acceptor orbital, 150, for P2-O6 is 81.0 kJ/mol.
The interaction of bonding donor orbital, 3, for P2-O4 with
the antibonding acceptor orbital, 145, for P2-O3 is 73.0 kJ/mol.
The interaction of bonding donor orbital, 3, for P2-O4 with
the third antibonding acceptor orbital, 149, for P2-O5 is 368. kJ/mol.
The interaction of bonding donor orbital, 3, for P2-O4 with
the antibonding acceptor orbital, 150, for P2-O6 is 72.8 kJ/mol.
The interaction of bonding donor orbital, 4, for P2-O5 with
the antibonding acceptor orbital, 145, for P2-O3 is 38.9 kJ/mol.
The interaction of bonding donor orbital, 4, for P2-O5 with
the third antibonding acceptor orbital, 149, for P2-O5 is 187. kJ/mol.
The interaction of bonding donor orbital, 4, for P2-O5 with
the antibonding acceptor orbital, 150, for P2-O6 is 37.8 kJ/mol.
The interaction of the second bonding donor orbital, 5, for P2-O5 with
the antibonding acceptor orbital, 145, for P2-O3 is 86.2 kJ/mol.
The interaction of the second bonding donor orbital, 5, for P2-O5 with
the antibonding acceptor orbital, 150, for P2-O6 is 83.0 kJ/mol.
The interaction of the third bonding donor orbital, 6, for P2-O5 with
the antibonding acceptor orbital, 145, for P2-O3 is 24.1 kJ/mol.
The interaction of the third bonding donor orbital, 6, for P2-O5 with
the antibonding acceptor orbital, 146, for P2-O4 is 111. kJ/mol.
The interaction of the third bonding donor orbital, 6, for P2-O5 with
the antibonding acceptor orbital, 147, for P2-O5 is 76.2 kJ/mol.
The interaction of the third bonding donor orbital, 6, for P2-O5 with
the antibonding acceptor orbital, 150, for P2-O6 is 27.2 kJ/mol.
The interaction of bonding donor orbital, 7, for P2-O6 with
the antibonding acceptor orbital, 145, for P2-O3 is 81.2 kJ/mol.
The interaction of bonding donor orbital, 7, for P2-O6 with
the antibonding acceptor orbital, 146, for P2-O4 is 63.4 kJ/mol.
The interaction of bonding donor orbital, 7, for P2-O6 with
the antibonding acceptor orbital, 147, for P2-O5 is 23.1 kJ/mol.
The interaction of bonding donor orbital, 7, for P2-O6 with
the second antibonding acceptor orbital, 148, for P2-O5 is 207. kJ/mol.
The interaction of bonding donor orbital, 7, for P2-O6 with
the third antibonding acceptor orbital, 149, for P2-O5 is 80.7 kJ/mol.
The interaction of bonding donor orbital, 8, for O3-O6 with
the antibonding acceptor orbital, 145, for P2-O3 is 27.8 kJ/mol.
The interaction of bonding donor orbital, 8, for O3-O6 with
the third antibonding acceptor orbital, 149, for P2-O5 is 22.8 kJ/mol.
The interaction of bonding donor orbital, 8, for O3-O6 with
the antibonding acceptor orbital, 150, for P2-O6 is 27.9 kJ/mol.
The interaction of lone pair donor orbital, 22, for O3 with
the third antibonding acceptor orbital, 149, for P2-O5 is 36.1 kJ/mol.
The interaction of the second lone pair donor orbital, 23, for O3 with
the antibonding acceptor orbital, 146, for P2-O4 is 34.3 kJ/mol.
The interaction of the second lone pair donor orbital, 23, for O3 with
the antibonding acceptor orbital, 147, for P2-O5 is 40.9 kJ/mol.
The interaction of lone pair donor orbital, 24, for O4 with
the third antibonding acceptor orbital, 149, for P2-O5 is 55.2 kJ/mol.
The interaction of the second lone pair donor orbital, 25, for O4 with
the second antibonding acceptor orbital, 148, for P2-O5 is 39.1 kJ/mol.
The interaction of lone pair donor orbital, 27, for O6 with
the third antibonding acceptor orbital, 149, for P2-O5 is 38.0 kJ/mol.
The interaction of the second lone pair donor orbital, 28, for O6 with
the antibonding acceptor orbital, 146, for P2-O4 is 34.4 kJ/mol.
The interaction of the second lone pair donor orbital, 28, for O6 with
the antibonding acceptor orbital, 147, for P2-O5 is 40.8 kJ/mol.
The interaction of the second antibonding donor orbital, 148, for P2-O5 with
the antibonding acceptor orbital, 145, for P2-O3 is 219. kJ/mol.
The interaction of the second antibonding donor orbital, 148, for P2-O5 with
the antibonding acceptor orbital, 150, for P2-O6 is 214. kJ/mol.
The interaction of the third antibonding donor orbital, 149, for P2-O5 with
the antibonding acceptor orbital, 145, for P2-O3 is 81.5 kJ/mol.
The interaction of the third antibonding donor orbital, 149, for P2-O5 with
the antibonding acceptor orbital, 150, for P2-O6 is 96.9 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.
32 ----- -1.422
31 ----- -2.540
30 ----- -5.872
29 ----- -6.197
28 -^-v- -8.523
27 -^-v- -9.288
26 -^-v- -9.540
25 -^-v- -9.725
24 -^-v- -10.31
23 -^-v- -11.39
22 -^-v- -11.71
21 -^-v- -12.08
20 -^-v- -12.98
19 -^-v- -13.43
18 -^-v- -13.68
17 -^-v- -15.08
16 -^-v- -16.62
15 -^-v- -24.04
14 -^-v- -25.52
13 -^-v- -26.82
12 -^-v- -30.22
11 -^-v- -31.98
10 -^-v- -128.1
9 -^-v- -128.3
8 -^-v- -128.3
7 -^-v- -175.8
6 -^-v- -508.2
5 -^-v- -510.5
4 -^-v- -510.5
3 -^-v- -511.3
2 -^-v- -658.1
1 -^-v- -2073.
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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 = -742.1250783433 Hartrees
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