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.
Hybridization in the Best Lewis Structure
1. A bonding orbital for Cl1-P2 with 1.9889 electrons
__has 91.06% Cl 1 character in a s0.05 p3 hybrid
__has 8.94% P 2 character in a p3 d0.15 hybrid
2. A bonding orbital for Cl1-P2 with 1.9753 electrons
__has 75.61% Cl 1 character in a s0.46 p3 hybrid
__has 24.39% P 2 character in a s0.27 p3 d0.09 hybrid
3. A bonding orbital for Cl1-P2 with 1.9978 electrons
__has 45.60% Cl 1 character in a p-pi orbital ( 99.03% p 0.97% d)
__has 54.40% P 2 character in a p-pi orbital ( 99.33% p 0.67% d)
4. A antibonding orbital for Cl1-P2 with 1.0720 electrons
__has 54.40% Cl 1 character in a p-pi orbital ( 99.03% p 0.97% d)
__has 45.60% P 2 character in a p-pi orbital ( 99.33% p 0.67% d)
5. A bonding orbital for Cl3-Cl4 with 1.9798 electrons
__has 49.91% Cl 3 character in a p3 hybrid
__has 50.09% Cl 4 character in a p3 hybrid
26. A lone pair orbital for Cl1 with 1.9985 electrons
__made from a sp0.17 hybrid
27. A lone pair orbital for P2 with 1.9995 electrons
__made from a sp0.09 hybrid
28. A lone pair orbital for Cl3 with 1.9997 electrons
__made from a sp0.10 hybrid
29. A lone pair orbital for Cl3 with 1.9970 electrons
__made from a p3 hybrid
30. A lone pair orbital for Cl3 with 1.9959 electrons
__made from a s0.29 p3 hybrid
31. A lone pair orbital for Cl4 with 1.9997 electrons
__made from a sp0.11 hybrid
32. A lone pair orbital for Cl4 with 1.9969 electrons
__made from a p3 hybrid
33. A lone pair orbital for Cl4 with 1.9957 electrons
__made from a s0.30 p3 hybrid
124. A antibonding orbital for Cl3-Cl4 with 0.9020 electrons
__has 50.09% Cl 3 character in a p3 hybrid
__has 49.91% Cl 4 character in a p3 hybrid
-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 P 2 P 2 P 2 P 2 P 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, 1, for Cl1-P2 with
the second antibonding acceptor orbital, 123, for Cl1-P2 is 23.7 kJ/mol.
The interaction of the second bonding donor orbital, 2, for Cl1-P2 with
the antibonding acceptor orbital, 122, for Cl1-P2 is 59.1 kJ/mol.
The interaction of the third bonding donor orbital, 3, for Cl1-P2 with
the third antibonding acceptor orbital, 4, for Cl1-P2 is 60.9 kJ/mol.
The interaction of the third bonding donor orbital, 3, for Cl1-P2 with
the antibonding acceptor orbital, 124, for Cl3-Cl4 is 58.0 kJ/mol.
The interaction of the third antibonding donor orbital, 4, for Cl1-P2 with
the antibonding acceptor orbital, 124, for Cl3-Cl4 is 1121 kJ/mol.
The interaction of bonding donor orbital, 5, for Cl3-Cl4 with
the antibonding acceptor orbital, 122, for Cl1-P2 is 4.30 kJ/mol.
The interaction of bonding donor orbital, 5, for Cl3-Cl4 with
the second antibonding acceptor orbital, 123, for Cl1-P2 is 18.2 kJ/mol.
The interaction of lone pair donor orbital, 28, for Cl3 with
the third antibonding acceptor orbital, 4, for Cl1-P2 is 6.94 kJ/mol.
The interaction of the third lone pair donor orbital, 30, for Cl3 with
the third antibonding acceptor orbital, 4, for Cl1-P2 is 2.38 kJ/mol.
The interaction of the third lone pair donor orbital, 30, for Cl3 with
the second antibonding acceptor orbital, 123, for Cl1-P2 is 3.55 kJ/mol.
The interaction of lone pair donor orbital, 31, for Cl4 with
the third antibonding acceptor orbital, 4, for Cl1-P2 is 6.94 kJ/mol.
The interaction of the third lone pair donor orbital, 33, for Cl4 with
the third antibonding acceptor orbital, 4, for Cl1-P2 is 2.59 kJ/mol.
The interaction of the third lone pair donor orbital, 33, for Cl4 with
the second antibonding acceptor orbital, 123, for Cl1-P2 is 3.76 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.
37 ----- 2.245
36 ----- -3.023
35 ----- -6.064
34 ----- -6.934
33 -^-v- -7.135
32 -^-v- -7.228
31 -^-v- -7.405
30 -^-v- -7.432
29 -^-v- -7.465
28 -^-v- -7.647
27 -^-v- -11.91
26 -^-v- -11.95
25 -^-v- -12.23
24 -^-v- -16.67
23 -^-v- -19.16
22 -^-v- -19.20
21 -^-v- -24.77
20 -^-v- -126.6
19 -^-v- -126.8
18 -^-v- -126.9
17 -^-v- -174.3
16 -^-v- -189.6 15 -^-v- -189.6
14 -^-v- -189.8 13 -^-v- -189.8
12 -^-v- -189.8 11 -^-v- -189.8
10 -^-v- -194.5
9 -^-v- -194.5
8 -^-v- -194.6
7 -^-v- -248.0 6 -^-v- -248.0
5 -^-v- -252.8
4 -^-v- -2072.
3 -^-v- -2729. 2 -^-v- -2729.
1 -^-v- -2734.
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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 = -1721.9757808760 Hartrees
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