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 Si1-Cl2 with 0.9983 electrons
__has 20.96% Si 1 character in a s0.42 p3 d0.09 hybrid
__has 79.04% Cl 2 character in a s0.75 p3 hybrid
2. A bonding orbital for Si1-Cl3 with 0.9983 electrons
__has 20.95% Si 1 character in a s0.42 p3 d0.09 hybrid
__has 79.05% Cl 3 character in a s0.74 p3 hybrid
18. A lone pair orbital for Si1 with 0.9975 electrons
__made from a sp0.26 hybrid
19. A lone pair orbital for Si1 with 0.9949 electrons
__made from a p-pi orbital ( 99.71% p 0.29% d)
20. A lone pair orbital for Cl2 with 0.9985 electrons
__made from a sp0.29 hybrid
21. A lone pair orbital for Cl2 with 0.9971 electrons
__made from a p-pi orbital ( 99.96% p)
22. A lone pair orbital for Cl2 with 0.9785 electrons
__made from a s0.09 p3 hybrid
23. A lone pair orbital for Cl3 with 0.9985 electrons
__made from a sp0.29 hybrid
24. A lone pair orbital for Cl3 with 0.9971 electrons
__made from a p-pi orbital ( 99.96% p)
25. A lone pair orbital for Cl3 with 0.9786 electrons
__made from a s0.09 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 -
Up Electrons
1. A bonding orbital for Si1-Cl2 with 0.9914 electrons
__has 28.64% Si 1 character in a sp1.16 d0.05 hybrid
__has 71.36% Cl 2 character in a s0.49 p3 hybrid
2. A bonding orbital for Si1-Cl3 with 0.9914 electrons
__has 28.66% Si 1 character in a sp1.16 d0.05 hybrid
__has 71.34% Cl 3 character in a s0.49 p3 hybrid
20. A lone pair orbital for Cl2 with 0.9945 electrons
__made from a sp0.20 hybrid
21. A lone pair orbital for Cl2 with 0.9711 electrons
__made from a s0.10 p3 hybrid
22. A lone pair orbital for Cl2 with 0.9709 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)
23. A lone pair orbital for Cl3 with 0.9945 electrons
__made from a sp0.20 hybrid
24. A lone pair orbital for Cl3 with 0.9712 electrons
__made from a s0.10 p3 hybrid
25. A lone pair orbital for Cl3 with 0.9711 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)
-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 -
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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, 21, for Cl2 with
the second lone pair acceptor orbital, 19, for Si1 is 51.1 kJ/mol.
The interaction of the third lone pair donor orbital, 22, for Cl2 with
the lone pair acceptor orbital, 18, for Si1 is 46.1 kJ/mol.
The interaction of the second lone pair donor orbital, 24, for Cl3 with
the second lone pair acceptor orbital, 19, for Si1 is 50.9 kJ/mol.
The interaction of the third lone pair donor orbital, 25, for Cl3 with
the lone pair acceptor orbital, 18, for Si1 is 45.8 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.
29 ----- 2.895
28 ----- 2.809
27 ----- -1.049
26 ----- -1.993
25 -^--- -4.384
24 -^--- -7.507
23 -^-v- -8.627
22 -^-v- -8.714
21 -^-v- -9.342
20 -^-v- -9.501
19 -^-v- -10.97
18 -^-v- -13.37
17 -^-v- -21.11
16 -^-v- -21.56
15 -^-v- -96.52
14 -^-v- -96.75
13 -^-v- -96.79
12 -^-v- -139.0
11 -^-v- -191.0 10 -^-v- -191.0
9 -^-v- -191.0 8 -^-v- -191.0
7 -^-v- -191.2 6 -^-v- -191.2
5 -^-v- -249.4 4 -^-v- -249.4
3 -^-v- -1774.
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 = -1209.9886343220 Hartrees
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