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-Cl3 with 1.9981 electrons
__has 29.92% Cl 1 character in a p3 hybrid
__has 70.08% Cl 3 character in a s0.17 p3 hybrid
17. A lone pair orbital for Cl1 with 1.9993 electrons
__made from a s orbital
18. A lone pair orbital for Cl1 with 1.9992 electrons
__made from a p-pi orbital (100.00% p)
19. A lone pair orbital for Cl1 with 1.9992 electrons
__made from a p-pi orbital (100.00% p)
20. A lone pair orbital for Cl2 with 1.9999 electrons
__made from a sp0.05 hybrid
21. A lone pair orbital for Cl2 with 1.9994 electrons
__made from a p-pi orbital (100.00% p)
22. A lone pair orbital for Cl2 with 1.9994 electrons
__made from a p-pi orbital (100.00% p)
23. A lone pair orbital for Cl2 with 1.5326 electrons
__made from a s0.17 p3 hybrid
24. A lone pair orbital for Cl3 with 1.9999 electrons
__made from a sp0.05 hybrid
25. A lone pair orbital for Cl3 with 1.9994 electrons
__made from a p-pi orbital (100.00% p)
26. A lone pair orbital for Cl3 with 1.9994 electrons
__made from a p-pi orbital (100.00% p)
93. A antibonding orbital for Cl1-Cl3 with 0.4420 electrons
__has 70.08% Cl 1 character in a p3 hybrid
__has 29.92% Cl 3 character in a s0.17 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 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 -
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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 lone pair donor orbital, 20, for Cl2 with
the antibonding acceptor orbital, 93, for Cl1-Cl3 is 27.9 kJ/mol.
The interaction of 4th lone pair donor orbital, 23, for Cl2 with
the antibonding acceptor orbital, 93, for Cl1-Cl3 is 736. 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.
30 ----- 12.14 29 ----- 12.14
28 ----- 11.33
27 ----- 0.290
26 -^-v- -1.827 25 -^-v- -1.829
24 -^-v- -2.495 23 -^-v- -2.496
22 -^-v- -2.664
21 -^-v- -3.616 20 -^-v- -3.618
19 -^-v- -5.800
18 -^-v- -13.47
17 -^-v- -14.42
16 -^-v- -15.91
15 -^-v- -184.6 14 -^-v- -184.6 13 -^-v- -184.6 12 -^-v- -184.6
11 -^-v- -185.0 10 -^-v- -185.0
9 -^-v- -185.8 8 -^-v- -185.8
7 -^-v- -186.4
6 -^-v- -243.0 5 -^-v- -243.0
4 -^-v- -244.2
3 -^-v- -2724. 2 -^-v- -2724.
1 -^-v- -2725.
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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 = -1380.8193792809 Hartrees
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