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.
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 P1-F2 with 0.9984 electrons
__has 15.90% P 1 character in a s0.25 p3 d0.13 hybrid
__has 84.10% F 2 character in a sp2.68 hybrid
2. A bonding orbital for P1-Cl3 with 0.9630 electrons
__has 11.34% P 1 character in a s0.84 p3 d1.95 hybrid
__has 88.66% Cl 3 character in a s0.61 p3 hybrid
3. A bonding orbital for P1-Cl4 with 0.9644 electrons
__has 10.93% P 1 character in a s0.84 p3 d1.95 hybrid
__has 89.07% Cl 4 character in a s0.61 p3 hybrid
20. A lone pair orbital for P1 with 0.9962 electrons
__made from a p3 hybrid
21. A lone pair orbital for P1 with 0.9953 electrons
__made from a sp0.07 hybrid
22. A lone pair orbital for F2 with 0.9977 electrons
__made from a sp0.37 hybrid
23. A lone pair orbital for F2 with 0.9973 electrons
__made from a p-pi orbital ( 99.97% p)
24. A lone pair orbital for F2 with 0.9818 electrons
__made from a p-pi orbital ( 99.97% p)
25. A lone pair orbital for Cl3 with 0.9990 electrons
__made from a sp0.23 hybrid
26. A lone pair orbital for Cl3 with 0.9987 electrons
__made from a p3 hybrid
27. A lone pair orbital for Cl3 with 0.9837 electrons
__made from a s0.05 p3 hybrid
28. A lone pair orbital for Cl4 with 0.9990 electrons
__made from a sp0.23 hybrid
29. A lone pair orbital for Cl4 with 0.9987 electrons
__made from a p3 hybrid
30. A lone pair orbital for Cl4 with 0.9838 electrons
__made from a s0.05 p3 hybrid
-With core pairs on: P 1 P 1 P 1 P 1 P 1 F 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 4 -
Up Electrons
1. A bonding orbital for P1-F2 with 0.9932 electrons
__has 17.61% P 1 character in a sp2.84 d0.13 hybrid
__has 82.39% F 2 character in a s0.99 p3 hybrid
2. A bonding orbital for P1-Cl3 with 0.9742 electrons
__has 49.09% P 1 character in a sp1.65 hybrid
__has 50.91% Cl 3 character in a s0.16 p3 hybrid
3. A bonding orbital for P1-Cl4 with 0.9736 electrons
__has 49.89% P 1 character in a sp1.64 hybrid
__has 50.11% Cl 4 character in a s0.16 p3 hybrid
21. A lone pair orbital for F2 with 0.9954 electrons
__made from a sp0.33 hybrid
22. A lone pair orbital for F2 with 0.9863 electrons
__made from a p-pi orbital ( 99.97% p)
23. A lone pair orbital for F2 with 0.9685 electrons
__made from a p-pi orbital ( 99.97% p)
24. A lone pair orbital for Cl3 with 0.9961 electrons
__made from a sp0.09 hybrid
25. A lone pair orbital for Cl3 with 0.9801 electrons
__made from a s0.11 p3 hybrid
26. A lone pair orbital for Cl3 with 0.9710 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)
27. A lone pair orbital for Cl4 with 0.9960 electrons
__made from a sp0.09 hybrid
28. A lone pair orbital for Cl4 with 0.9801 electrons
__made from a s0.10 p3 hybrid
29. A lone pair orbital for Cl4 with 0.9717 electrons
__made from a p-pi orbital ( 99.94% p)
-With core pairs on: P 1 P 1 P 1 P 1 P 1 F 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 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, 2, for P1-Cl3 with
the antibonding acceptor orbital, 115, for P1-F2 is 39.5 kJ/mol.
The interaction of bonding donor orbital, 3, for P1-Cl4 with
the antibonding acceptor orbital, 115, for P1-F2 is 39.9 kJ/mol.
The interaction of the third lone pair donor orbital, 23, for F2 with
the lone pair acceptor orbital, 20, for P1 is 64.3 kJ/mol.
The interaction of the third lone pair donor orbital, 26, for Cl3 with
the lone pair acceptor orbital, 20, for P1 is 39.7 kJ/mol.
The interaction of the third lone pair donor orbital, 29, for Cl4 with
the lone pair acceptor orbital, 20, for P1 is 38.3 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.
Only the spin up electron orbital energies are given.
34 ----- 4.151
33 ----- 3.304
32 ----- -1.465
31 ----- -2.474
30 -^--- -5.899
29 -^--- -7.183
28 -^-v- -8.755
27 -^-v- -8.890
26 -^-v- -9.059
25 -^-v- -9.362
24 -^-v- -10.96
23 -^-v- -12.21
22 -^-v- -12.69
21 -^-v- -13.08
20 -^-v- -16.57
19 -^-v- -21.36
18 -^-v- -21.75
17 -^-v- -31.14
16 -^-v- -126.7
15 -^-v- -127.0
14 -^-v- -127.0
13 -^-v- -174.4
12 -^-v- -191.2 11 -^-v- -191.2
10 -^-v- -191.2 9 -^-v- -191.2
8 -^-v- -191.5
7 -^-v- -191.5
6 -^-v- -249.6 5 -^-v- -249.6
4 -^-v- -657.3
3 -^-v- -2072.
2 -^-v- -2730. 1 -^-v- -2730.
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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 = -1361.7440123616 Hartrees
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