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-Si2 with 1.9143 electrons
__has 72.97% C 1 character in a s0.95 p3 hybrid
__has 27.03% Si 2 character in a sp1.31 d0.47 hybrid
2. A bonding orbital for C1-H3 with 1.9850 electrons
__has 62.33% C 1 character in a s0.98 p3 hybrid
__has 37.67% H 3 character in a s orbital
3. A bonding orbital for C1-H4 with 1.9871 electrons
__has 62.43% C 1 character in a sp2.96 hybrid
__has 37.57% H 4 character in a s orbital
4. A bonding orbital for C1-H5 with 1.9923 electrons
__has 62.02% C 1 character in a sp2.82 hybrid
__has 37.98% H 5 character in a s orbital
5. A bonding orbital for Si2-Cl6 with 1.9059 electrons
__has 20.35% Si 2 character in a sp1.66 d1.12 hybrid
__has 79.65% Cl 6 character in a s0.69 p3 hybrid
6. A bonding orbital for Si2-O7 with 1.9744 electrons
__has 17.79% Si 2 character in a sp1.67 d0.22 hybrid
__has 82.21% O 7 character in a sp1.94 hybrid
7. A bonding orbital for Si2-O7 with 1.9963 electrons
__has 13.34% Si 2 character in a p3 d0.20 hybrid
__has 86.66% O 7 character in a p3 hybrid
8. A bonding orbital for Si2-O7 with 1.9702 electrons
__has 5.80% Si 2 character in a s0.18 p3 d2.24 hybrid
__has 94.20% O 7 character in a s0.15 p3 hybrid
21. A lone pair orbital for Cl6 with 1.9920 electrons
__made from a sp0.23 hybrid
22. A lone pair orbital for Cl6 with 1.9640 electrons
__made from a p3 hybrid
23. A lone pair orbital for Cl6 with 1.9315 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)
24. A lone pair orbital for O7 with 1.9790 electrons
__made from a sp0.64 hybrid
128. A antibonding orbital for Si2-O7 with 0.1191 electrons
__has 94.20% Si 2 character in a s0.18 p3 d2.24 hybrid
__has 5.80% O 7 character in a s0.15 p3 hybrid
-With core pairs on: C 1 Si 2 Si 2 Si 2 Si 2 Si 2 Cl 6 Cl 6 Cl 6 Cl 6 Cl 6 O 7 -
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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, 1, for C1-Si2 with
the antibonding acceptor orbital, 125, for Si2-Cl6 is 154. kJ/mol.
The interaction of bonding donor orbital, 1, for C1-Si2 with
the third antibonding acceptor orbital, 128, for Si2-O7 is 236. kJ/mol.
The interaction of bonding donor orbital, 5, for Si2-Cl6 with
the antibonding acceptor orbital, 121, for C1-Si2 is 111. kJ/mol.
The interaction of bonding donor orbital, 5, for Si2-Cl6 with
the antibonding acceptor orbital, 126, for Si2-O7 is 67.3 kJ/mol.
The interaction of bonding donor orbital, 5, for Si2-Cl6 with
the third antibonding acceptor orbital, 128, for Si2-O7 is 252. kJ/mol.
The interaction of bonding donor orbital, 6, for Si2-O7 with
the antibonding acceptor orbital, 125, for Si2-Cl6 is 42.0 kJ/mol.
The interaction of bonding donor orbital, 6, for Si2-O7 with
the third antibonding acceptor orbital, 128, for Si2-O7 is 60.2 kJ/mol.
The interaction of the third bonding donor orbital, 8, for Si2-O7 with
the antibonding acceptor orbital, 121, for C1-Si2 is 32.8 kJ/mol.
The interaction of the third bonding donor orbital, 8, for Si2-O7 with
the antibonding acceptor orbital, 125, for Si2-Cl6 is 41.3 kJ/mol.
The interaction of the third bonding donor orbital, 8, for Si2-O7 with
the antibonding acceptor orbital, 126, for Si2-O7 is 20.1 kJ/mol.
The interaction of lone pair donor orbital, 21, for Cl6 with
the third antibonding acceptor orbital, 128, for Si2-O7 is 45.3 kJ/mol.
The interaction of the second lone pair donor orbital, 22, for Cl6 with
the antibonding acceptor orbital, 126, for Si2-O7 is 34.2 kJ/mol.
The interaction of the third lone pair donor orbital, 23, for Cl6 with
the second antibonding acceptor orbital, 127, for Si2-O7 is 68.6 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.
28 ----- 0.911
27 ----- 0.740
26 ----- -2.085
25 ----- -2.592
24 -^-v- -6.967
23 -^-v- -7.652
22 -^-v- -8.248
21 -^-v- -9.008
20 -^-v- -9.114
19 -^-v- -10.06
18 -^-v- -11.14
17 -^-v- -11.22
16 -^-v- -12.54
15 -^-v- -18.33
14 -^-v- -21.20
13 -^-v- -22.88
12 -^-v- -95.78
11 -^-v- -95.99
10 -^-v- -96.24
9 -^-v- -138.3
8 -^-v- -190.8
7 -^-v- -190.9
6 -^-v- -191.1
5 -^-v- -249.2
4 -^-v- -267.3
3 -^-v- -505.7
2 -^-v- -1773.
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 = -865.0122732720 Hartrees
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