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-Cl2 with 1.9898 electrons
__has 45.18% C 1 character in a s0.93 p3 hybrid
__has 54.82% Cl 2 character in a s0.52 p3 hybrid
2. A bonding orbital for C1-H3 with 1.9928 electrons
__has 62.86% C 1 character in a sp2.13 hybrid
__has 37.14% H 3 character in a s orbital
3. A bonding orbital for C1-F4 with 1.9965 electrons
__has 26.24% C 1 character in a s0.88 p3 hybrid
__has 73.76% F 4 character in a sp2.39 hybrid
4. A bonding orbital for C1-Br5 with 1.9869 electrons
__has 49.40% C 1 character in a s0.85 p3 hybrid
__has 50.60% Br 5 character in a s0.36 p3 hybrid
26. A lone pair orbital for Cl2 with 1.9942 electrons
__made from a sp0.24 hybrid
27. A lone pair orbital for Cl2 with 1.9722 electrons
__made from a s0.14 p3 hybrid
28. A lone pair orbital for Cl2 with 1.9592 electrons
__made from a p3 hybrid
29. A lone pair orbital for F4 with 1.9907 electrons
__made from a sp0.49 hybrid
30. A lone pair orbital for F4 with 1.9698 electrons
__made from a s0.10 p3 hybrid
31. A lone pair orbital for F4 with 1.9595 electrons
__made from a p3 hybrid
32. A lone pair orbital for Br5 with 1.9964 electrons
__made from a sp0.17 hybrid
33. A lone pair orbital for Br5 with 1.9797 electrons
__made from a s0.13 p3 hybrid
34. A lone pair orbital for Br5 with 1.9689 electrons
__made from a p3 hybrid
-With core pairs on: C 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 F 4 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 -
Top of page.
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, 27, for Cl2 with
the antibonding acceptor orbital, 105, for C1-Br5 is 21.7 kJ/mol.
The interaction of the third lone pair donor orbital, 28, for Cl2 with
the antibonding acceptor orbital, 104, for C1-F4 is 47.0 kJ/mol.
The interaction of the third lone pair donor orbital, 28, for Cl2 with
the antibonding acceptor orbital, 105, for C1-Br5 is 24.1 kJ/mol.
The interaction of the second lone pair donor orbital, 30, for F4 with
the antibonding acceptor orbital, 102, for C1-Cl2 is 21.7 kJ/mol.
The interaction of the second lone pair donor orbital, 30, for F4 with
the antibonding acceptor orbital, 103, for C1-H3 is 29.5 kJ/mol.
The interaction of the third lone pair donor orbital, 31, for F4 with
the antibonding acceptor orbital, 102, for C1-Cl2 is 38.7 kJ/mol.
The interaction of the third lone pair donor orbital, 31, for F4 with
the antibonding acceptor orbital, 105, for C1-Br5 is 49.3 kJ/mol.
The interaction of the third lone pair donor orbital, 34, for Br5 with
the antibonding acceptor orbital, 104, for C1-F4 is 35.8 kJ/mol.
Top of page.
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.
38 ----- 1.864
37 ----- 0.439
36 ----- -1.075
35 ----- -2.547
34 -^-v- -7.452
33 -^-v- -7.604
32 -^-v- -8.167
31 -^-v- -8.600
30 -^-v- -9.861
29 -^-v- -10.05
28 -^-v- -12.74
27 -^-v- -13.11
26 -^-v- -14.07
25 -^-v- -16.91
24 -^-v- -20.30
23 -^-v- -22.35
22 -^-v- -31.44
21 -^-v- -68.83 20 -^-v- -68.83
19 -^-v- -69.15 18 -^-v- -69.15
17 -^-v- -69.27
16 -^-v- -172.1 15 -^-v- -172.1
14 -^-v- -172.5
13 -^-v- -190.9 12 -^-v- -191.0
11 -^-v- -191.4
10 -^-v- -229.5
9 -^-v- -249.4
8 -^-v- -271.9
7 -^-v- -657.0
6 -^-v- -1518.
5 -^-v- -1518.
4 -^-v- -1518.
3 -^-v- -1681.
2 -^-v- -2730.
1 -^-v- -13067
Top of page.
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 = -3172.8291041938 Hartrees
Top of page.
-> Return to Molecular Structure Page.
-> Return to Chemistry Home Page