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 P1-Cl2 with 1.9687 electrons
__has 36.47% P 1 character in a s0.87 p3 d0.13 hybrid
__has 63.53% Cl 2 character in a s0.42 p3 hybrid
2. A bonding orbital for P1-O3 with 1.9864 electrons
__has 27.34% P 1 character in a sp1.82 hybrid
__has 72.66% O 3 character in a sp2.06 hybrid
3. A bonding orbital for P1-Cl4 with 1.9688 electrons
__has 36.47% P 1 character in a s0.87 p3 d0.12 hybrid
__has 63.53% Cl 4 character in a s0.42 p3 hybrid
4. A bonding orbital for P1-Cl5 with 1.9687 electrons
__has 36.48% P 1 character in a s0.87 p3 d0.13 hybrid
__has 63.52% Cl 5 character in a s0.42 p3 hybrid
26. A lone pair orbital for Cl2 with 1.9918 electrons
__made from a sp0.14 hybrid
27. A lone pair orbital for Cl2 with 1.9590 electrons
__made from a p3 hybrid
28. A lone pair orbital for Cl2 with 1.9575 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)
29. A lone pair orbital for O3 with 1.9723 electrons
__made from a sp0.48 hybrid
30. A lone pair orbital for O3 with 1.8096 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)
31. A lone pair orbital for O3 with 1.8090 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)
32. A lone pair orbital for Cl4 with 1.9918 electrons
__made from a sp0.14 hybrid
33. A lone pair orbital for Cl4 with 1.9590 electrons
__made from a p3 hybrid
34. A lone pair orbital for Cl4 with 1.9574 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)
35. A lone pair orbital for Cl5 with 1.9918 electrons
__made from a sp0.14 hybrid
36. A lone pair orbital for Cl5 with 1.9591 electrons
__made from a p3 hybrid
37. A lone pair orbital for Cl5 with 1.9575 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)
145. A antibonding orbital for P1-Cl2 with 0.1688 electrons
__has 63.53% P 1 character in a s0.87 p3 d0.13 hybrid
__has 36.47% Cl 2 character in a s0.42 p3 hybrid
147. A antibonding orbital for P1-Cl4 with 0.1686 electrons
__has 63.53% P 1 character in a s0.87 p3 d0.12 hybrid
__has 36.47% Cl 4 character in a s0.42 p3 hybrid
148. A antibonding orbital for P1-Cl5 with 0.1689 electrons
__has 63.52% P 1 character in a s0.87 p3 d0.13 hybrid
__has 36.48% Cl 5 character in a s0.42 p3 hybrid
-With core pairs on: P 1 P 1 P 1 P 1 P 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 O 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 4 Cl 5 Cl 5 Cl 5 Cl 5 Cl 5 -
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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 P1-Cl2 with
the antibonding acceptor orbital, 147, for P1-Cl4 is 23.0 kJ/mol.
The interaction of bonding donor orbital, 1, for P1-Cl2 with
the antibonding acceptor orbital, 148, for P1-Cl5 is 23.0 kJ/mol.
The interaction of bonding donor orbital, 3, for P1-Cl4 with
the antibonding acceptor orbital, 145, for P1-Cl2 is 23.0 kJ/mol.
The interaction of bonding donor orbital, 3, for P1-Cl4 with
the antibonding acceptor orbital, 148, for P1-Cl5 is 22.9 kJ/mol.
The interaction of bonding donor orbital, 4, for P1-Cl5 with
the antibonding acceptor orbital, 145, for P1-Cl2 is 23.1 kJ/mol.
The interaction of bonding donor orbital, 4, for P1-Cl5 with
the antibonding acceptor orbital, 147, for P1-Cl4 is 22.9 kJ/mol.
The interaction of the second lone pair donor orbital, 27, for Cl2 with
the antibonding acceptor orbital, 146, for P1-O3 is 34.7 kJ/mol.
The interaction of the third lone pair donor orbital, 28, for Cl2 with
the antibonding acceptor orbital, 147, for P1-Cl4 is 28.0 kJ/mol.
The interaction of the third lone pair donor orbital, 28, for Cl2 with
the antibonding acceptor orbital, 148, for P1-Cl5 is 25.1 kJ/mol.
The interaction of the second lone pair donor orbital, 30, for O3 with
the antibonding acceptor orbital, 145, for P1-Cl2 is 29.4 kJ/mol.
The interaction of the second lone pair donor orbital, 30, for O3 with
the antibonding acceptor orbital, 147, for P1-Cl4 is 158. kJ/mol.
The interaction of the second lone pair donor orbital, 30, for O3 with
the antibonding acceptor orbital, 148, for P1-Cl5 is 51.1 kJ/mol.
The interaction of the third lone pair donor orbital, 31, for O3 with
the antibonding acceptor orbital, 145, for P1-Cl2 is 129. kJ/mol.
The interaction of the third lone pair donor orbital, 31, for O3 with
the antibonding acceptor orbital, 148, for P1-Cl5 is 108. kJ/mol.
The interaction of the second lone pair donor orbital, 33, for Cl4 with
the antibonding acceptor orbital, 146, for P1-O3 is 34.8 kJ/mol.
The interaction of the third lone pair donor orbital, 34, for Cl4 with
the antibonding acceptor orbital, 145, for P1-Cl2 is 26.0 kJ/mol.
The interaction of the third lone pair donor orbital, 34, for Cl4 with
the antibonding acceptor orbital, 148, for P1-Cl5 is 27.3 kJ/mol.
The interaction of the second lone pair donor orbital, 36, for Cl5 with
the antibonding acceptor orbital, 146, for P1-O3 is 34.6 kJ/mol.
The interaction of the third lone pair donor orbital, 37, for Cl5 with
the antibonding acceptor orbital, 145, for P1-Cl2 is 24.4 kJ/mol.
The interaction of the third lone pair donor orbital, 37, for Cl5 with
the antibonding acceptor orbital, 147, for P1-Cl4 is 28.7 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.
41 ----- -0.404
40 ----- -1.538
39 ----- -1.549
38 ----- -4.086
37 -^-v- -8.314 36 -^-v- -8.317
35 -^-v- -8.661
34 -^-v- -9.296 33 -^-v- -9.298
32 -^-v- -9.619
31 -^-v- -9.703 30 -^-v- -9.707
29 -^-v- -11.39
28 -^-v- -12.66 27 -^-v- -12.66
26 -^-v- -15.68
25 -^-v- -21.82 24 -^-v- -21.83
23 -^-v- -22.97
22 -^-v- -25.99
21 -^-v- -127.8
20 -^-v- -128.0
19 -^-v- -128.0
18 -^-v- -175.5
17 -^-v- -191.6 16 -^-v- -191.6 15 -^-v- -191.6 14 -^-v- -191.6 13 -^-v- -191.6 12 -^-v- -191.6
11 -^-v- -192.0 10 -^-v- -192.0 9 -^-v- -192.0
8 -^-v- -250.0 7 -^-v- -250.0 6 -^-v- -250.0
5 -^-v- -507.2
4 -^-v- -2073.
3 -^-v- -2731. 2 -^-v- -2731. 1 -^-v- -2731.
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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 = -1797.4543520479 Hartrees
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