SiCl2O

Cl3
\
SI1 = O2
/
Cl4
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

SI1 charge= 0.949
O2 charge=-0.614
CL3 charge=-0.167
CL4 charge=-0.166
with a dipole moment of 2.77187 Debye

Bond Lengths:

between SI1 and O2: distance=1.540 ang___ between SI1 and CL3: distance=2.044 ang___
between SI1 and CL4: distance=2.039 ang___ between O2 and CL3: distance=3.209 ang___
between O2 and CL4: distance=3.186 ang___ between CL3 and CL4: distance=3.308 ang___

Bond Angles:

for CL3-SI1-O2: angle=126.5 deg___ for CL4-SI1-O2: angle=125.2 deg___

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Bond Orders (Mulliken):

between SI1 and O2: order=1.956___ between SI1 and CL3: order=1.138___
between SI1 and CL4: order=1.140___ between O2 and CL3: order=-0.085___
between O2 and CL4: order=-0.086___ between CL3 and CL4: order=-0.085___

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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-O2 with 1.9894 electrons
__has 20.26% Si 1 character in a sp1.34 hybrid
__has 79.74% O 2 character in a sp1.85 hybrid

2. A bonding orbital for Si1-O2 with 1.9994 electrons
__has 13.42% Si 1 character in a p-pi orbital ( 94.81% p 5.19% d)
__has 86.58% O 2 character in a p-pi orbital ( 99.89% p 0.11% d)

3. A bonding orbital for Si1-O2 with 1.9758 electrons
__has 5.54% Si 1 character in a p3 d2.45 hybrid
__has 94.46% O 2 character in a p3 hybrid

4. A bonding orbital for Si1-Cl3 with 1.9138 electrons
__has 22.98% Si 1 character in a sp1.55 d0.90 hybrid
__has 77.02% Cl 3 character in a s0.63 p3 hybrid

5. A bonding orbital for Si1-Cl4 with 1.9134 electrons
__has 22.87% Si 1 character in a sp1.61 d0.91 hybrid
__has 77.13% Cl 4 character in a s0.64 p3 hybrid

22. A lone pair orbital for O2 with 1.9736 electrons
__made from a sp0.53 hybrid

23. A lone pair orbital for Cl3 with 1.9900 electrons
__made from a sp0.21 hybrid

24. A lone pair orbital for Cl3 with 1.9589 electrons
__made from a p3 hybrid

25. A lone pair orbital for Cl3 with 1.9270 electrons
__made from a p-pi orbital ( 99.86% p 0.14% d)

26. A lone pair orbital for Cl4 with 1.9900 electrons
__made from a sp0.21 hybrid

27. A lone pair orbital for Cl4 with 1.9589 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

28. A lone pair orbital for Cl4 with 1.9262 electrons
__made from a p-pi orbital ( 99.86% p 0.14% d)

114. A antibonding orbital for Si1-O2 with 0.1126 electrons
__has 86.58% Si 1 character in a p-pi orbital ( 94.81% p 5.19% d)
__has 13.42% O 2 character in a p-pi orbital ( 99.89% p 0.11% d)

115. A antibonding orbital for Si1-O2 with 0.1251 electrons
__has 94.46% Si 1 character in a p3 d2.45 hybrid
__has 5.54% O 2 character in a p3 hybrid

-With core pairs on:Si 1 Si 1 Si 1 Si 1 Si 1 O 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 4 -

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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 third bonding donor orbital, 3, for Si1-O2 with the antibonding acceptor orbital, 116, for Si1-Cl3 is 41.4 kJ/mol.

The interaction of the third bonding donor orbital, 3, for Si1-O2 with the antibonding acceptor orbital, 117, for Si1-Cl4 is 42.3 kJ/mol.

The interaction of bonding donor orbital, 4, for Si1-Cl3 with the third antibonding acceptor orbital, 115, for Si1-O2 is 260. kJ/mol.

The interaction of bonding donor orbital, 4, for Si1-Cl3 with the antibonding acceptor orbital, 117, for Si1-Cl4 is 123. kJ/mol.

The interaction of bonding donor orbital, 5, for Si1-Cl4 with the third antibonding acceptor orbital, 115, for Si1-O2 is 276. kJ/mol.

The interaction of bonding donor orbital, 5, for Si1-Cl4 with the antibonding acceptor orbital, 116, for Si1-Cl3 is 121. kJ/mol.

The interaction of lone pair donor orbital, 23, for Cl3 with the third antibonding acceptor orbital, 115, for Si1-O2 is 43.6 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for Cl3 with the antibonding acceptor orbital, 113, for Si1-O2 is 29.8 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for Cl3 with the second antibonding acceptor orbital, 114, for Si1-O2 is 76.3 kJ/mol.

The interaction of lone pair donor orbital, 26, for Cl4 with the third antibonding acceptor orbital, 115, for Si1-O2 is 40.1 kJ/mol.

The interaction of the second lone pair donor orbital, 27, for Cl4 with the antibonding acceptor orbital, 113, for Si1-O2 is 26.3 kJ/mol.

The interaction of the third lone pair donor orbital, 28, for Cl4 with the second antibonding acceptor orbital, 114, for Si1-O2 is 77.5 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.

32 ----- 0.870

31 ----- 0.713


30 ----- -3.041

29 ----- -3.499


28 -^-v- -7.666

27 -^-v- -8.234

26 -^-v- -9.049

25 -^-v- -9.245

24 -^-v- -9.348

23 -^-v- -10.15
22 -^-v- -10.25


21 -^-v- -11.55


20 -^-v- -13.62


19 -^-v- -21.72

18 -^-v- -22.24


17 -^-v- -23.67


16 -^-v- -97.07

15 -^-v- -97.23

14 -^-v- -97.45


13 -^-v- -139.6


12 -^-v- -191.6
11 -^-v- -191.6
10 -^-v- -191.6
9 -^-v- -191.6

8 -^-v- -191.8
7 -^-v- -191.9


6 -^-v- -250.0
5 -^-v- -250.0


4 -^-v- -506.5


3 -^-v- -1775.


2 -^-v- -2731.
1 -^-v- -2731.

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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 = -1285.3587450707 Hartrees

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