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.
The Lewis structure is built for the up and down electrons,
separately. Note that the up and down structures can be very
different.
Hybridization in the Best Lewis Structure
Down Electrons
1. A bonding orbital for C1-C2 with 0.9981 electrons
__has 48.09% C 1 character in a sp2.48 hybrid
__has 51.91% C 2 character in a sp1.53 hybrid
2. A bonding orbital for C1-H3 with 0.9985 electrons
__has 58.00% C 1 character in a s0.92 p3 hybrid
__has 42.00% H 3 character in a s orbital
3. A bonding orbital for C1-H4 with 0.9925 electrons
__has 59.64% C 1 character in a s0.93 p3 hybrid
__has 40.36% H 4 character in a s orbital
4. A bonding orbital for C1-H5 with 0.9970 electrons
__has 58.99% C 1 character in a s0.96 p3 hybrid
__has 41.01% H 5 character in a s orbital
5. A bonding orbital for C2-Cl6 with 0.9957 electrons
__has 45.60% C 2 character in a sp2.97 hybrid
__has 54.40% Cl 6 character in a s0.57 p3 hybrid
6. A bonding orbital for C2-H7 with 0.9945 electrons
__has 62.16% C 2 character in a sp1.94 hybrid
__has 37.84% H 7 character in a s orbital
14. A lone pair orbital for C2 with 0.9726 electrons
__made from a s0.05 p3 hybrid
15. A lone pair orbital for Cl6 with 0.9982 electrons
__made from a sp1.84 hybrid
16. A lone pair orbital for Cl6 with 0.9974 electrons
__made from a sp1.06 hybrid
17. A lone pair orbital for Cl6 with 0.9887 electrons
__made from a p3 hybrid
-With core pairs on: C 1 C 2 Cl 6 Cl 6 Cl 6 Cl 6 Cl 6 -
Up Electrons
1. A bonding orbital for C1-C2 with 0.9987 electrons
__has 53.47% C 1 character in a sp2.34 hybrid
__has 46.53% C 2 character in a sp1.54 hybrid
2. A bonding orbital for C1-H3 with 0.9849 electrons
__has 62.33% C 1 character in a s0.93 p3 hybrid
__has 37.67% H 3 character in a s orbital
3. A bonding orbital for C1-H4 with 0.9924 electrons
__has 60.31% C 1 character in a s0.90 p3 hybrid
__has 39.69% H 4 character in a s orbital
4. A bonding orbital for C1-H5 with 0.9896 electrons
__has 61.67% C 1 character in a s0.92 p3 hybrid
__has 38.33% H 5 character in a s orbital
5. A bonding orbital for C2-Cl6 with 0.9970 electrons
__has 39.75% C 2 character in a sp2.78 hybrid
__has 60.25% Cl 6 character in a s0.69 p3 hybrid
6. A bonding orbital for C2-H7 with 0.9960 electrons
__has 56.31% C 2 character in a sp1.92 hybrid
__has 43.69% H 7 character in a s orbital
15. A lone pair orbital for Cl6 with 0.9979 electrons
__made from a sp0.23 hybrid
16. A lone pair orbital for Cl6 with 0.9878 electrons
__made from a p3 hybrid
17. A lone pair orbital for Cl6 with 0.9440 electrons
__made from a p3 hybrid
-With core pairs on: C 1 C 2 Cl 6 Cl 6 Cl 6 Cl 6 Cl 6 -
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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 C1-H3 with
the lone pair acceptor orbital, 14, for C2 is 24.9 kJ/mol.
The interaction of the third lone pair donor orbital, 17, for Cl6 with
the lone pair acceptor orbital, 14, for C2 is 101. 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.
Only the spin up electron orbital energies are given.
21 ----- 3.078
20 ----- 2.237
19 ----- 1.638
18 ----- -0.156
17 -^--- -4.404
16 -^-v- -7.516
15 -^-v- -8.485
14 -^-v- -9.362
13 -^-v- -10.57
12 -^-v- -10.73
11 -^-v- -11.68
10 -^-v- -14.74
9 -^-v- -18.43
8 -^-v- -21.72
7 -^-v- -190.3
6 -^-v- -190.4
5 -^-v- -190.7
4 -^-v- -248.8
3 -^-v- -266.6
2 -^-v- -268.1
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 = -538.8301333472 Hartrees
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