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 1.8990 electrons
__has 75.75% Cl 1 character in a sp1.47 d0.10 hybrid
__has 24.25% P 2 character in a sp2.49 hybrid
2. A bonding orbital for Cl1-F3 with 1.9191 electrons
__has 73.09% Cl 1 character in a p3 d0.12 hybrid
__has 26.91% F 3 character in a p3 d0.21 hybrid
19. A lone pair orbital for Cl1 with 1.9997 electrons
__made from a sp0.46 hybrid
20. A lone pair orbital for Cl1 with 1.9997 electrons
__made from a p3 hybrid
21. A lone pair orbital for Cl1 with 1.9996 electrons
__made from a sp2.40 hybrid
22. A lone pair orbital for Cl1 with 1.9990 electrons
__made from a p3 d0.21 hybrid
23. A lone pair orbital for Cl1 with 1.9980 electrons
__made from a sp1.92 d28.0 hybrid
24. A lone pair orbital for Cl1 with 1.9959 electrons
__made from a s0.16 p3 d48.6 hybrid
25. A lone pair orbital for Cl1 with 1.9920 electrons
__made from a s0.69 p3 d47.4 hybrid
26. A lone pair orbital for Cl1 with 1.9898 electrons
__made from a s0.35 p3 d184. hybrid
27. A lone pair orbital for Cl1 with 1.9809 electrons
__made from a s0.46 p3 d40.9 hybrid
28. A lone pair orbital for Cl1 with 1.8131 electrons
__made from a sp2.07 d0.27 hybrid
32. A lone pair orbital for F3 with 1.9999 electrons
__made from a sp0.61 hybrid
33. A lone pair orbital for F3 with 1.9999 electrons
__made from a s0.06 p3 hybrid
34. A lone pair orbital for F3 with 1.9999 electrons
__made from a p3 hybrid
35. A lone pair orbital for F3 with 1.9999 electrons
__made from a sp1.80 hybrid
36. A lone pair orbital for F3 with 1.8168 electrons
__made from a sp0.93 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 F 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 Cl1-F3 with
the lone pair acceptor orbital, 29, for P2 is 720. kJ/mol.
The interaction of bonding donor orbital, 2, for Cl1-F3 with
the second lone pair acceptor orbital, 30, for P2 is 57.5 kJ/mol.
The interaction of bonding donor orbital, 2, for Cl1-F3 with
the antibonding acceptor orbital, 117, for Cl1-F3 is 105. kJ/mol.
The interaction of 7th lone pair donor orbital, 25, for Cl1 with
the second lone pair acceptor orbital, 30, for P2 is 21.0 kJ/mol.
The interaction of 7th lone pair donor orbital, 25, for Cl1 with
the third lone pair acceptor orbital, 31, for P2 is 28.9 kJ/mol.
The interaction of 8th lone pair donor orbital, 26, for Cl1 with
the lone pair acceptor orbital, 29, for P2 is 78.9 kJ/mol.
The interaction of 9th lone pair donor orbital, 27, for Cl1 with
the second lone pair acceptor orbital, 30, for P2 is 120. kJ/mol.
The interaction of 9th lone pair donor orbital, 27, for Cl1 with
the third lone pair acceptor orbital, 31, for P2 is 46.6 kJ/mol.
The interaction of10th lone pair donor orbital, 28, for Cl1 with
the lone pair acceptor orbital, 29, for P2 is 43.6 kJ/mol.
The interaction of10th lone pair donor orbital, 28, for Cl1 with
the second lone pair acceptor orbital, 30, for P2 is 505. kJ/mol.
The interaction of10th lone pair donor orbital, 28, for Cl1 with
the third lone pair acceptor orbital, 31, for P2 is 27.1 kJ/mol.
The interaction of10th lone pair donor orbital, 28, for Cl1 with
the antibonding acceptor orbital, 117, for Cl1-F3 is 30.5 kJ/mol.
The interaction of bonding donor orbital, 1, for Cl1-P2 with
the lone pair acceptor orbital, 37, for Cl4 is 490. kJ/mol.
The interaction of bonding donor orbital, 2, for Cl1-F3 with
the lone pair acceptor orbital, 37, for Cl4 is 10.9 kJ/mol.
The interaction of bonding donor orbital, 2, for Cl1-F3 with
the second lone pair acceptor orbital, 38, for Cl4 is 20.7 kJ/mol.
The interaction of bonding donor orbital, 2, for Cl1-F3 with
the third lone pair acceptor orbital, 39, for Cl4 is 31.3 kJ/mol.
The interaction of bonding donor orbital, 2, for Cl1-F3 with
the 4th lone pair acceptor orbital, 40, for Cl4 is 2.84 kJ/mol.
The interaction of 5th lone pair donor orbital, 23, for Cl1 with
the third lone pair acceptor orbital, 39, for Cl4 is 3.51 kJ/mol.
The interaction of 5th lone pair donor orbital, 23, for Cl1 with
the 4th lone pair acceptor orbital, 40, for Cl4 is 5.73 kJ/mol.
The interaction of 6th lone pair donor orbital, 24, for Cl1 with
the lone pair acceptor orbital, 37, for Cl4 is 4.10 kJ/mol.
The interaction of 6th lone pair donor orbital, 24, for Cl1 with
the second lone pair acceptor orbital, 38, for Cl4 is 11.1 kJ/mol.
The interaction of 6th lone pair donor orbital, 24, for Cl1 with
the third lone pair acceptor orbital, 39, for Cl4 is 6.48 kJ/mol.
The interaction of 6th lone pair donor orbital, 24, for Cl1 with
the 4th lone pair acceptor orbital, 40, for Cl4 is 14.2 kJ/mol.
The interaction of 7th lone pair donor orbital, 25, for Cl1 with
the second lone pair acceptor orbital, 38, for Cl4 is 18.5 kJ/mol.
The interaction of 8th lone pair donor orbital, 26, for Cl1 with
the third lone pair acceptor orbital, 39, for Cl4 is 9.24 kJ/mol.
The interaction of 9th lone pair donor orbital, 27, for Cl1 with
the second lone pair acceptor orbital, 38, for Cl4 is 40.5 kJ/mol.
The interaction of 9th lone pair donor orbital, 27, for Cl1 with
the third lone pair acceptor orbital, 39, for Cl4 is 2.05 kJ/mol.
The interaction of 9th lone pair donor orbital, 27, for Cl1 with
the 4th lone pair acceptor orbital, 40, for Cl4 is 2.51 kJ/mol.
The interaction of10th lone pair donor orbital, 28, for Cl1 with
the lone pair acceptor orbital, 37, for Cl4 is 19.1 kJ/mol.
The interaction of10th lone pair donor orbital, 28, for Cl1 with
the 4th lone pair acceptor orbital, 40, for Cl4 is 28.3 kJ/mol.
The interaction of 5th lone pair donor orbital, 36, for F3 with
the second lone pair acceptor orbital, 38, for Cl4 is 9.91 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.
33 ----- 2.701
32 ----- -2.577
31 ----- -3.373
30 ----- -5.847
29 -^-v- -6.990
28 -^-v- -7.110
27 -^-v- -7.241
26 -^-v- -9.131
25 -^-v- -9.491
24 -^-v- -9.892
23 -^-v- -11.09
22 -^-v- -11.16
21 -^-v- -12.61
20 -^-v- -16.21
19 -^-v- -22.24
18 -^-v- -23.46
17 -^-v- -25.61
16 -^-v- -126.6
15 -^-v- -126.8
14 -^-v- -126.9
13 -^-v- -174.3
12 -^-v- -191.9
11 -^-v- -192.0
10 -^-v- -192.2
9 -^-v- -192.8
8 -^-v- -193.1
7 -^-v- -193.1
6 -^-v- -250.3
5 -^-v- -251.3
4 -^-v- -653.1
3 -^-v- -2072.
2 -^-v- -2731.
1 -^-v- -2732.
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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 = -1361.6913780533 Hartrees
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