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 B1-F2 with 1.9375 electrons
__has 12.40% B 1 character in a sp1.66 d0.83 hybrid
__has 87.60% F 2 character in a sp1.62 hybrid
2. A bonding orbital for B1-O3 with 1.9963 electrons
__has 21.56% B 1 character in a sp1.45 hybrid
__has 78.44% O 3 character in a sp1.09 hybrid
3. A bonding orbital for B1-O3 with 1.9594 electrons
__has 4.27% B 1 character in a p3 d2.35 hybrid
__has 95.73% O 3 character in a p3 hybrid
4. A bonding orbital for B1-O3 with 1.9988 electrons
__has 14.09% B 1 character in a p-pi orbital ( 98.74% p 1.26% d)
__has 85.91% O 3 character in a p-pi orbital ( 99.88% p 0.12% d)
5. A bonding orbital for B1-F4 with 1.9376 electrons
__has 12.41% B 1 character in a sp1.49 d0.77 hybrid
__has 87.59% F 4 character in a sp1.62 hybrid
10. A lone pair orbital for F2 with 1.9883 electrons
__made from a sp0.61 hybrid
11. A lone pair orbital for F2 with 1.9758 electrons
__made from a p3 hybrid
12. A lone pair orbital for F2 with 1.9520 electrons
__made from a p-pi orbital ( 99.98% p)
13. A lone pair orbital for O3 with 1.9781 electrons
__made from a sp0.91 hybrid
14. A lone pair orbital for F4 with 1.9883 electrons
__made from a sp0.61 hybrid
15. A lone pair orbital for F4 with 1.9758 electrons
__made from a p3 hybrid
16. A lone pair orbital for F4 with 1.9521 electrons
__made from a p-pi orbital ( 99.98% p)
94. A antibonding orbital for B1-O3 with 0.1116 electrons
__has 95.73% B 1 character in a p3 d2.35 hybrid
__has 4.27% O 3 character in a p3 hybrid
-With core pairs on: B 1 F 2 O 3 F 4 -
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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 B1-F2 with
the antibonding acceptor orbital, 92, for B1-F2 is 29.7 kJ/mol.
The interaction of bonding donor orbital, 1, for B1-F2 with
the second antibonding acceptor orbital, 94, for B1-O3 is 419. kJ/mol.
The interaction of bonding donor orbital, 1, for B1-F2 with
the antibonding acceptor orbital, 96, for B1-F4 is 161. kJ/mol.
The interaction of the second bonding donor orbital, 3, for B1-O3 with
the antibonding acceptor orbital, 92, for B1-F2 is 130. kJ/mol.
The interaction of the second bonding donor orbital, 3, for B1-O3 with
the second antibonding acceptor orbital, 94, for B1-O3 is 24.8 kJ/mol.
The interaction of the second bonding donor orbital, 3, for B1-O3 with
the antibonding acceptor orbital, 96, for B1-F4 is 134. kJ/mol.
The interaction of bonding donor orbital, 5, for B1-F4 with
the antibonding acceptor orbital, 92, for B1-F2 is 162. kJ/mol.
The interaction of bonding donor orbital, 5, for B1-F4 with
the second antibonding acceptor orbital, 94, for B1-O3 is 420. kJ/mol.
The interaction of bonding donor orbital, 5, for B1-F4 with
the antibonding acceptor orbital, 96, for B1-F4 is 29.5 kJ/mol.
The interaction of lone pair donor orbital, 10, for F2 with
the second antibonding acceptor orbital, 94, for B1-O3 is 42.9 kJ/mol.
The interaction of the second lone pair donor orbital, 11, for F2 with
the antibonding acceptor orbital, 93, for B1-O3 is 28.7 kJ/mol.
The interaction of the second lone pair donor orbital, 11, for F2 with
the antibonding acceptor orbital, 96, for B1-F4 is 23.2 kJ/mol.
The interaction of the third lone pair donor orbital, 12, for F2 with
the third antibonding acceptor orbital, 95, for B1-O3 is 106. kJ/mol.
The interaction of lone pair donor orbital, 14, for F4 with
the second antibonding acceptor orbital, 94, for B1-O3 is 50.8 kJ/mol.
The interaction of the second lone pair donor orbital, 15, for F4 with
the antibonding acceptor orbital, 92, for B1-F2 is 24.6 kJ/mol.
The interaction of the second lone pair donor orbital, 15, for F4 with
the antibonding acceptor orbital, 93, for B1-O3 is 34.8 kJ/mol.
The interaction of the third lone pair donor orbital, 16, for F4 with
the third antibonding acceptor orbital, 95, for B1-O3 is 106. 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.
20 ----- 7.256
19 ----- 7.029
18 ----- 6.442
17 ----- 6.194
16 -^-v- -0.112
15 -^-v- -0.978
14 -^-v- -2.449
13 -^-v- -3.279
12 -^-v- -3.823
11 -^-v- -4.660
10 -^-v- -5.110
9 -^-v- -6.147
8 -^-v- -7.428
7 -^-v- -16.41
6 -^-v- -22.70
5 -^-v- -23.56
4 -^-v- -170.6
3 -^-v- -498.6
2 -^-v- -649.4 1 -^-v- -649.4
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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 = -300.0970834156 Hartrees
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