CH3SiOCl

H3O7
\ //
H5 - C1 - SI2
/ \
H4Cl6
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

C1 charge=-0.602
SI2 charge= 1.013
H3 charge= 0.179
H4 charge= 0.182
H5 charge= 0.151
CL6 charge=-0.239
O7 charge=-0.686
with a dipole moment of 4.34601 Debye

Bond Lengths:

between C1 and SI2: distance=1.869 ang___ between C1 and H3: distance=1.105 ang___
between C1 and H4: distance=1.104 ang___ between C1 and H5: distance=1.100 ang___
between C1 and CL6: distance=3.277 ang___ between C1 and O7: distance=3.037 ang___
between SI2 and CL6: distance=2.070 ang___ between SI2 and O7: distance=1.541 ang___
between CL6 and O7: distance=3.167 ang___

Bond Angles:

for H3-C1-SI2: angle=107.7 deg___ for H4-C1-SI2: angle=108.0 deg___
for H5-C1-SI2: angle=112.7 deg___ for CL6-SI2-C1: angle=112.4 deg___
for O7-SI2-C1: angle=125.6 deg___

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Bond Orders (Mulliken):

between C1 and SI2: order=0.926___ between C1 and H3: order=0.942___
between C1 and H4: order=0.941___ between C1 and H5: order=0.925___
between C1 and CL6: order=-0.105___ between C1 and O7: order=-0.095___
between SI2 and CL6: order=1.090___ between SI2 and O7: order=1.942___
between CL6 and O7: order=-0.087___

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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 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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