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-Cl2 with 1.9732 electrons
__has 53.33% Cl 1 character in a p3 hybrid
__has 46.67% Cl 2 character in a s0.09 p3 hybrid
2. A bonding orbital for Cl1-Cl4 with 1.9778 electrons
__has 44.06% Cl 1 character in a p3 hybrid
__has 55.94% Cl 4 character in a s0.11 p3 hybrid
19. A lone pair orbital for Cl1 with 1.9982 electrons
__made from a s0.09 p3 hybrid
20. A lone pair orbital for Cl1 with 1.9982 electrons
__made from a s orbital
21. A lone pair orbital for Cl2 with 1.9997 electrons
__made from a s orbital
22. A lone pair orbital for Cl2 with 1.9991 electrons
__made from a p-pi orbital ( 99.99% p)
23. A lone pair orbital for Cl2 with 1.9754 electrons
__made from a p-pi orbital ( 99.97% p)
24. A lone pair orbital for F3 with 1.9993 electrons
__made from a sp0.06 hybrid
25. A lone pair orbital for F3 with 1.9986 electrons
__made from a p-pi orbital ( 99.99% p)
26. A lone pair orbital for F3 with 1.9694 electrons
__made from a p-pi orbital ( 99.99% p)
27. A lone pair orbital for F3 with 1.5796 electrons
__made from a s0.20 p3 hybrid
28. A lone pair orbital for Cl4 with 1.9996 electrons
__made from a s orbital
29. A lone pair orbital for Cl4 with 1.9989 electrons
__made from a p-pi orbital ( 99.98% p)
30. A lone pair orbital for Cl4 with 1.9562 electrons
__made from a p3 hybrid
116. A antibonding orbital for Cl1-Cl2 with 0.1839 electrons
__has 46.67% Cl 1 character in a p3 hybrid
__has 53.33% Cl 2 character in a s0.09 p3 hybrid
117. A antibonding orbital for Cl1-Cl4 with 0.3348 electrons
__has 55.94% Cl 1 character in a p3 hybrid
__has 44.06% Cl 4 character in a s0.11 p3 hybrid
-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 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 the second lone pair donor orbital, 20, for Cl1 with
the antibonding acceptor orbital, 117, for Cl1-Cl4 is 35.3 kJ/mol.
The interaction of the third lone pair donor orbital, 23, for Cl2 with
the antibonding acceptor orbital, 117, for Cl1-Cl4 is 23.9 kJ/mol.
The interaction of the third lone pair donor orbital, 30, for Cl4 with
the antibonding acceptor orbital, 116, for Cl1-Cl2 is 33.8 kJ/mol.
The interaction of antibonding donor orbital, 117, for Cl1-Cl4 with
the antibonding acceptor orbital, 116, for Cl1-Cl2 is 161. kJ/mol.
The interaction of lone pair donor orbital, 24, for F3 with
the antibonding acceptor orbital, 116, for Cl1-Cl2 is 13.8 kJ/mol.
The interaction of lone pair donor orbital, 24, for F3 with
the antibonding acceptor orbital, 117, for Cl1-Cl4 is 38.2 kJ/mol.
The interaction of the third lone pair donor orbital, 26, for F3 with
the antibonding acceptor orbital, 116, for Cl1-Cl2 is 24.0 kJ/mol.
The interaction of the third lone pair donor orbital, 26, for F3 with
the antibonding acceptor orbital, 117, for Cl1-Cl4 is 9.74 kJ/mol.
The interaction of 4th lone pair donor orbital, 27, for F3 with
the antibonding acceptor orbital, 116, for Cl1-Cl2 is 158. kJ/mol.
The interaction of 4th lone pair donor orbital, 27, for F3 with
the antibonding acceptor orbital, 117, for Cl1-Cl4 is 533. 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.
34 ----- 6.129
33 ----- 5.258
32 ----- -5.884
31 ----- -6.614
30 -^-v- -8.090
29 -^-v- -8.802 28 -^-v- -8.809
27 -^-v- -8.857
26 -^-v- -9.369
25 -^-v- -9.475
24 -^-v- -9.968
23 -^-v- -11.74
22 -^-v- -13.51
21 -^-v- -13.93
20 -^-v- -20.20
19 -^-v- -21.38
18 -^-v- -24.35
17 -^-v- -28.97
16 -^-v- -191.3
15 -^-v- -191.5
14 -^-v- -191.6
13 -^-v- -191.8
12 -^-v- -191.8
11 -^-v- -192.2
10 -^-v- -194.8
9 -^-v- -195.4
8 -^-v- -195.5
7 -^-v- -249.8
6 -^-v- -250.1
5 -^-v- -253.5
4 -^-v- -656.0
3 -^-v- -2731.
2 -^-v- -2731.
1 -^-v- -2735.
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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 = -1480.4606028249 Hartrees
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