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.
The Lewis structure is built for the up and down electrons,
separately. Note that the up and down structures can be very
different.
Hybridization in the Best Lewis Structure
Down Electrons
1. A bonding orbital for O1-O2 with 0.9983 electrons
__has 51.46% O 1 character in a s0.77 p3 hybrid
__has 48.54% O 2 character in a s0.63 p3 hybrid
2. A bonding orbital for O1-F3 with 0.9982 electrons
__has 37.04% O 1 character in a s0.08 p3 hybrid
__has 62.96% F 3 character in a s0.11 p3 hybrid
6. A lone pair orbital for O1 with 0.9995 electrons
__made from a sp0.28 hybrid
7. A lone pair orbital for O1 with 0.9981 electrons
__made from a p-pi orbital ( 99.97% p)
8. A lone pair orbital for O2 with 0.9994 electrons
__made from a sp0.21 hybrid
9. A lone pair orbital for O2 with 0.9985 electrons
__made from a p-pi orbital ( 99.97% p)
10. A lone pair orbital for O2 with 0.8943 electrons
__made from a p3 hybrid
11. A lone pair orbital for F3 with 0.9999 electrons
__made from a p-pi orbital (100.00% p)
12. A lone pair orbital for F3 with 0.9998 electrons
__made from a sp0.21 hybrid
13. A lone pair orbital for F3 with 0.9981 electrons
__made from a s0.48 p3 hybrid
72. A antibonding orbital for O1-F3 with 0.1047 electrons
__has 62.96% O 1 character in a s0.08 p3 hybrid
__has 37.04% F 3 character in a s0.11 p3 hybrid
-With core pairs on: O 1 O 2 F 3 -
Up Electrons
1. A bonding orbital for O1-O2 with 0.9979 electrons
__has 54.24% O 1 character in a s0.89 p3 hybrid
__has 45.76% O 2 character in a s0.76 p3 hybrid
2. A bonding orbital for O1-F3 with 0.9975 electrons
__has 41.75% O 1 character in a s0.12 p3 hybrid
__has 58.25% F 3 character in a s0.10 p3 hybrid
6. A lone pair orbital for O1 with 0.9993 electrons
__made from a sp0.35 hybrid
7. A lone pair orbital for O1 with 0.8121 electrons
__made from a p-pi orbital ( 99.84% p 0.16% d)
8. A lone pair orbital for O2 with 0.9992 electrons
__made from a sp0.26 hybrid
9. A lone pair orbital for O2 with 0.8723 electrons
__made from a p3 hybrid
10. A lone pair orbital for O2 with 0.1892 electrons
__made from a p-pi orbital ( 99.40% p 0.60% d)
11. A lone pair orbital for F3 with 0.9999 electrons
__made from a sp0.23 hybrid
12. A lone pair orbital for F3 with 0.9984 electrons
__made from a s0.56 p3 hybrid
13. A lone pair orbital for F3 with 0.9983 electrons
__made from a p-pi orbital (100.00% p)
72. A antibonding orbital for O1-F3 with 0.1268 electrons
__has 58.25% O 1 character in a s0.12 p3 hybrid
__has 41.75% F 3 character in a s0.10 p3 hybrid
-With core pairs on: O 1 O 2 F 3 -
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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, 7, for O1 with
the third lone pair acceptor orbital, 10, for O2 is 502. kJ/mol.
The interaction of the second lone pair donor orbital, 9, for O2 with
the antibonding acceptor orbital, 72, for O1-F3 is 250. 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.
Only the spin up electron orbital energies are given.
17 ----- 7.071 16 ----- 7.043
15 ----- 1.682
14 ----- -6.131
13 -^--- -7.847
12 -^-v- -9.231
11 -^-v- -9.566
10 -^-v- -9.753
9 -^-v- -14.87
8 -^-v- -14.97
7 -^-v- -15.45
6 -^-v- -21.35
5 -^-v- -28.17
4 -^-v- -34.45
3 -^-v- -511.7
2 -^-v- -513.6
1 -^-v- -655.8
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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 = -250.1975935064 Hartrees
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