SiH2Cl2

H3
\
CL5 - SI1 - CL2
/
H4
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= 0.465
CL2 charge=-0.193
H3 charge=-0.039
H4 charge=-0.038
CL5 charge=-0.193
with a dipole moment of 1.76872 Debye

Bond Lengths:

between SI1 and CL2: distance=2.082 ang___ between SI1 and H3: distance=1.496 ang___
between SI1 and H4: distance=1.496 ang___ between SI1 and CL5: distance=2.078 ang___

Bond Angles:

for H3-SI1-CL2: angle=108.2 deg___ for H4-SI1-CL2: angle=108.6 deg___
for CL5-SI1-CL2: angle=109.9 deg___

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Bond Orders (Mulliken):

between SI1 and CL2: order=0.916___ between SI1 and H3: order=0.959___
between SI1 and H4: order=0.958___ between SI1 and CL5: order=0.915___

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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-Cl2 with 1.9866 electrons
__has 25.75% Si 1 character in a s0.89 p3 d0.11 hybrid
__has 74.25% Cl 2 character in a s0.81 p3 hybrid

2. A bonding orbital for Si1-H3 with 1.9776 electrons
__has 41.01% Si 1 character in a sp2.55 hybrid
__has 58.99% H 3 character in a s orbital

3. A bonding orbital for Si1-H4 with 1.9776 electrons
__has 41.03% Si 1 character in a sp2.54 hybrid
__has 58.97% H 4 character in a s orbital

4. A bonding orbital for Si1-Cl5 with 1.9867 electrons
__has 25.71% Si 1 character in a s0.89 p3 d0.11 hybrid
__has 74.29% Cl 5 character in a s0.82 p3 hybrid

20. A lone pair orbital for Cl2 with 1.9944 electrons
__made from a sp0.27 hybrid

21. A lone pair orbital for Cl2 with 1.9634 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

22. A lone pair orbital for Cl2 with 1.9521 electrons
__made from a p3 hybrid

23. A lone pair orbital for Cl5 with 1.9943 electrons
__made from a sp0.27 hybrid

24. A lone pair orbital for Cl5 with 1.9634 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

25. A lone pair orbital for Cl5 with 1.9516 electrons
__made from a 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 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 bonding donor orbital, 2, for Si1-H3 with the antibonding acceptor orbital, 102, for Si1-Cl2 is 23.0 kJ/mol.

The interaction of bonding donor orbital, 2, for Si1-H3 with the antibonding acceptor orbital, 105, for Si1-Cl5 is 23.0 kJ/mol.

The interaction of bonding donor orbital, 3, for Si1-H4 with the antibonding acceptor orbital, 102, for Si1-Cl2 is 22.9 kJ/mol.

The interaction of bonding donor orbital, 3, for Si1-H4 with the antibonding acceptor orbital, 105, for Si1-Cl5 is 23.1 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for Cl2 with the antibonding acceptor orbital, 103, for Si1-H3 is 26.7 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for Cl2 with the antibonding acceptor orbital, 104, for Si1-H4 is 26.4 kJ/mol.

The interaction of the third lone pair donor orbital, 22, for Cl2 with the antibonding acceptor orbital, 105, for Si1-Cl5 is 45.6 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for Cl5 with the antibonding acceptor orbital, 103, for Si1-H3 is 26.6 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for Cl5 with the antibonding acceptor orbital, 104, for Si1-H4 is 26.6 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for Cl5 with the antibonding acceptor orbital, 102, for Si1-Cl2 is 46.2 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.

29 ----- 1.039

28 ----- 0.409


27 ----- -1.242

26 ----- -1.450


25 -^-v- -7.863

24 -^-v- -8.128

23 -^-v- -8.334

22 -^-v- -8.513


21 -^-v- -10.25
20 -^-v- -10.31

19 -^-v- -10.50


18 -^-v- -13.92


17 -^-v- -20.66

16 -^-v- -21.27


15 -^-v- -96.26

14 -^-v- -96.40
13 -^-v- -96.45


12 -^-v- -138.7


11 -^-v- -190.5 10 -^-v- -190.5
9 -^-v- -190.5 8 -^-v- -190.5

7 -^-v- -190.7 6 -^-v- -190.7


5 -^-v- -248.9 4 -^-v- -248.9


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 = -1211.2974753972 Hartrees

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