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.
Hybridization in the Best Lewis Structure
1. A bonding orbital for C1-C2 with 1.9964 electrons
__has 50.01% C 1 character in a sp2.26 hybrid
__has 49.99% C 2 character in a sp2.26 hybrid
2. A bonding orbital for C1-Cl3 with 1.9928 electrons
__has 43.62% C 1 character in a s0.73 p3 hybrid
__has 56.38% Cl 3 character in a s0.52 p3 hybrid
3. A bonding orbital for C1-H4 with 1.9832 electrons
__has 60.48% C 1 character in a s0.98 p3 hybrid
__has 39.52% H 4 character in a s orbital
4. A bonding orbital for C1-H5 with 1.9904 electrons
__has 60.97% C 1 character in a sp2.95 hybrid
__has 39.03% H 5 character in a s orbital
5. A bonding orbital for C2-H6 with 1.9832 electrons
__has 60.48% C 2 character in a s0.98 p3 hybrid
__has 39.52% H 6 character in a s orbital
6. A bonding orbital for C2-H7 with 1.9904 electrons
__has 60.97% C 2 character in a sp2.94 hybrid
__has 39.03% H 7 character in a s orbital
7. A bonding orbital for C2-Cl8 with 1.9927 electrons
__has 43.58% C 2 character in a s0.73 p3 hybrid
__has 56.42% Cl 8 character in a s0.52 p3 hybrid
20. A lone pair orbital for Cl3 with 1.9979 electrons
__made from a sp0.18 hybrid
21. A lone pair orbital for Cl3 with 1.9830 electrons
__made from a p3 hybrid
22. A lone pair orbital for Cl3 with 1.9804 electrons
__made from a p3 hybrid
23. A lone pair orbital for Cl8 with 1.9979 electrons
__made from a sp0.18 hybrid
24. A lone pair orbital for Cl8 with 1.9831 electrons
__made from a p3 hybrid
25. A lone pair orbital for Cl8 with 1.9805 electrons
__made from a p3 hybrid
-With core pairs on: C 1 C 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 8 Cl 8 Cl 8 Cl 8 Cl 8 -
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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, 3, for C1-H4 with
the antibonding acceptor orbital, 134, for C2-Cl8 is 26.9 kJ/mol.
The interaction of bonding donor orbital, 5, for C2-H6 with
the antibonding acceptor orbital, 129, for C1-Cl3 is 26.9 kJ/mol.
The interaction of the third lone pair donor orbital, 22, for Cl3 with
the antibonding acceptor orbital, 128, for C1-C2 is 22.2 kJ/mol.
The interaction of the third lone pair donor orbital, 25, for Cl8 with
the antibonding acceptor orbital, 128, for C1-C2 is 22.0 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.
29 ----- 1.535
28 ----- 1.516
27 ----- -0.657
26 ----- -1.211
25 -^-v- -7.176
24 -^-v- -7.292
23 -^-v- -7.423
22 -^-v- -7.563
21 -^-v- -9.903
20 -^-v- -9.993
19 -^-v- -11.08
18 -^-v- -12.03
17 -^-v- -12.24
16 -^-v- -15.37
15 -^-v- -18.19
14 -^-v- -20.83
13 -^-v- -21.99
12 -^-v- -190.0 11 -^-v- -190.0 10 -^-v- -190.0 9 -^-v- -190.0
8 -^-v- -190.4 7 -^-v- -190.5
6 -^-v- -248.5 5 -^-v- -248.5
4 -^-v- -268.5 3 -^-v- -268.5
2 -^-v- -2729. 1 -^-v- -2729.
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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 = -999.1317240133 Hartrees
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