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 Si1-Cl2 with 1.9806 electrons
__has 27.50% Si 1 character in a sp2.88 d0.11 hybrid
__has 72.50% Cl 2 character in a s0.79 p3 hybrid
2. A bonding orbital for Si1-Cl3 with 1.9806 electrons
__has 27.46% Si 1 character in a sp2.88 d0.11 hybrid
__has 72.54% Cl 3 character in a s0.80 p3 hybrid
3. A bonding orbital for Si1-Cl4 with 1.9806 electrons
__has 27.49% Si 1 character in a sp2.87 d0.11 hybrid
__has 72.51% Cl 4 character in a s0.80 p3 hybrid
4. A bonding orbital for Si1-Cl5 with 1.9806 electrons
__has 27.46% Si 1 character in a sp2.88 d0.11 hybrid
__has 72.54% Cl 5 character in a s0.80 p3 hybrid
30. A lone pair orbital for Cl2 with 1.9881 electrons
__made from a sp0.26 hybrid
31. A lone pair orbital for Cl2 with 1.9458 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)
32. A lone pair orbital for Cl2 with 1.9456 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)
33. A lone pair orbital for Cl3 with 1.9880 electrons
__made from a sp0.26 hybrid
34. A lone pair orbital for Cl3 with 1.9456 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)
35. A lone pair orbital for Cl3 with 1.9454 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)
36. A lone pair orbital for Cl4 with 1.9880 electrons
__made from a sp0.26 hybrid
37. A lone pair orbital for Cl4 with 1.9453 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)
38. A lone pair orbital for Cl4 with 1.9451 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)
39. A lone pair orbital for Cl5 with 1.9880 electrons
__made from a sp0.26 hybrid
40. A lone pair orbital for Cl5 with 1.9454 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)
41. A lone pair orbital for Cl5 with 1.9452 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)
152. A antibonding orbital for Si1-Cl2 with 0.1055 electrons
__has 72.50% Si 1 character in a sp2.88 d0.11 hybrid
__has 27.50% Cl 2 character in a s0.79 p3 hybrid
153. A antibonding orbital for Si1-Cl3 with 0.1053 electrons
__has 72.54% Si 1 character in a sp2.88 d0.11 hybrid
__has 27.46% Cl 3 character in a s0.80 p3 hybrid
154. A antibonding orbital for Si1-Cl4 with 0.1051 electrons
__has 72.51% Si 1 character in a sp2.87 d0.11 hybrid
__has 27.49% Cl 4 character in a s0.80 p3 hybrid
155. A antibonding orbital for Si1-Cl5 with 0.1051 electrons
__has 72.54% Si 1 character in a sp2.88 d0.11 hybrid
__has 27.46% Cl 5 character in a s0.80 p3 hybrid
-With core pairs on:Si 1 Si 1 Si 1 Si 1 Si 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 4 Cl 5 Cl 5 Cl 5 Cl 5 Cl 5 -
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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, 31, for Cl2 with
the antibonding acceptor orbital, 155, for Si1-Cl5 is 47.4 kJ/mol.
The interaction of the third lone pair donor orbital, 32, for Cl2 with
the antibonding acceptor orbital, 153, for Si1-Cl3 is 37.1 kJ/mol.
The interaction of the third lone pair donor orbital, 32, for Cl2 with
the antibonding acceptor orbital, 154, for Si1-Cl4 is 34.1 kJ/mol.
The interaction of the second lone pair donor orbital, 34, for Cl3 with
the antibonding acceptor orbital, 154, for Si1-Cl4 is 39.2 kJ/mol.
The interaction of the second lone pair donor orbital, 34, for Cl3 with
the antibonding acceptor orbital, 155, for Si1-Cl5 is 32.0 kJ/mol.
The interaction of the third lone pair donor orbital, 35, for Cl3 with
the antibonding acceptor orbital, 152, for Si1-Cl2 is 47.6 kJ/mol.
The interaction of the second lone pair donor orbital, 37, for Cl4 with
the antibonding acceptor orbital, 153, for Si1-Cl3 is 47.7 kJ/mol.
The interaction of the third lone pair donor orbital, 38, for Cl4 with
the antibonding acceptor orbital, 152, for Si1-Cl2 is 39.0 kJ/mol.
The interaction of the third lone pair donor orbital, 38, for Cl4 with
the antibonding acceptor orbital, 155, for Si1-Cl5 is 32.9 kJ/mol.
The interaction of the second lone pair donor orbital, 40, for Cl5 with
the antibonding acceptor orbital, 152, for Si1-Cl2 is 34.9 kJ/mol.
The interaction of the second lone pair donor orbital, 40, for Cl5 with
the antibonding acceptor orbital, 153, for Si1-Cl3 is 36.9 kJ/mol.
The interaction of the third lone pair donor orbital, 41, for Cl5 with
the antibonding acceptor orbital, 154, for Si1-Cl4 is 48.0 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.
45 ----- -0.768
44 ----- -0.786 43 ----- -0.794
42 ----- -2.498
41 -^-v- -8.392 40 -^-v- -8.398 39 -^-v- -8.401
38 -^-v- -9.206 37 -^-v- -9.210 36 -^-v- -9.214
35 -^-v- -9.381 34 -^-v- -9.384
33 -^-v- -11.47 32 -^-v- -11.47 31 -^-v- -11.48
30 -^-v- -14.14
29 -^-v- -21.30 28 -^-v- -21.31
27 -^-v- -21.32
26 -^-v- -22.56
25 -^-v- -98.13
24 -^-v- -98.14
23 -^-v- -98.15
22 -^-v- -140.4
21 -^-v- -191.1 20 -^-v- -191.1 19 -^-v- -191.1 18 -^-v- -191.1 17 -^-v- -191.1 16 -^-v- -191.1 15 -^-v- -191.1 14 -^-v- -191.1
13 -^-v- -191.3 12 -^-v- -191.3 11 -^-v- -191.4
10 -^-v- -191.4
9 -^-v- -249.5 8 -^-v- -249.5 7 -^-v- -249.5
6 -^-v- -249.5
5 -^-v- -1776.
4 -^-v- -2730. 3 -^-v- -2730. 2 -^-v- -2730.
1 -^-v- -2730.
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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 = -2130.6849537751 Hartrees
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