SiCl4, silicon tetrachloride

CL3
\
CL5 - SI1 - CL2
/
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= 0.203
CL2 charge=-0.051
CL3 charge=-0.051
CL4 charge=-0.049
CL5 charge=-0.050
with a dipole moment of 0.01894 Debye

Bond Lengths:

between SI1 and CL2: distance=2.056 ang___ between SI1 and CL3: distance=2.053 ang___
between SI1 and CL4: distance=2.053 ang___ between SI1 and CL5: distance=2.052 ang___
between CL2 and CL3: distance=3.356 ang___ between CL2 and CL4: distance=3.360 ang___
between CL2 and CL5: distance=3.353 ang___ between CL3 and CL4: distance=3.350 ang___
between CL3 and CL5: distance=3.348 ang___ between CL4 and CL5: distance=3.355 ang___

Bond Angles:

for CL3-SI1-CL2: angle=109.5 deg___ for CL4-SI1-CL2: angle=109.7 deg___
for CL5-SI1-CL2: angle=109.3 deg___

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Bond Orders (Mulliken):

between SI1 and CL2: order=1.125___ between SI1 and CL3: order=1.125___
between SI1 and CL4: order=1.126___ between SI1 and CL5: order=1.126___
between CL2 and CL3: order=-0.062___ between CL2 and CL4: order=-0.062___
between CL2 and CL5: order=-0.062___ between CL3 and CL4: order=-0.062___
between CL3 and CL5: order=-0.062___ between CL4 and CL5: order=-0.062___

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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 1.9806 electrons
__has 27.50% Si 1 character in a sp2.88 d0.11 hybrid
__has 72.50% Cl 2 character in a s0.79 p3 hybrid

2. A bonding orbital for Si1-Cl3 with 1.9806 electrons
__has 27.46% Si 1 character in a sp2.88 d0.11 hybrid
__has 72.54% Cl 3 character in a s0.80 p3 hybrid

3. A bonding orbital for Si1-Cl4 with 1.9806 electrons
__has 27.49% Si 1 character in a sp2.87 d0.11 hybrid
__has 72.51% Cl 4 character in a s0.80 p3 hybrid

4. A bonding orbital for Si1-Cl5 with 1.9806 electrons
__has 27.46% Si 1 character in a sp2.88 d0.11 hybrid
__has 72.54% Cl 5 character in a s0.80 p3 hybrid

30. A lone pair orbital for Cl2 with 1.9881 electrons
__made from a sp0.26 hybrid

31. A lone pair orbital for Cl2 with 1.9458 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

32. A lone pair orbital for Cl2 with 1.9456 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

33. A lone pair orbital for Cl3 with 1.9880 electrons
__made from a sp0.26 hybrid

34. A lone pair orbital for Cl3 with 1.9456 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

35. A lone pair orbital for Cl3 with 1.9454 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

36. A lone pair orbital for Cl4 with 1.9880 electrons
__made from a sp0.26 hybrid

37. A lone pair orbital for Cl4 with 1.9453 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

38. A lone pair orbital for Cl4 with 1.9451 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

39. A lone pair orbital for Cl5 with 1.9880 electrons
__made from a sp0.26 hybrid

40. A lone pair orbital for Cl5 with 1.9454 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

41. A lone pair orbital for Cl5 with 1.9452 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

152. A antibonding orbital for Si1-Cl2 with 0.1055 electrons
__has 72.50% Si 1 character in a sp2.88 d0.11 hybrid
__has 27.50% Cl 2 character in a s0.79 p3 hybrid

153. A antibonding orbital for Si1-Cl3 with 0.1053 electrons
__has 72.54% Si 1 character in a sp2.88 d0.11 hybrid
__has 27.46% Cl 3 character in a s0.80 p3 hybrid

154. A antibonding orbital for Si1-Cl4 with 0.1051 electrons
__has 72.51% Si 1 character in a sp2.87 d0.11 hybrid
__has 27.49% Cl 4 character in a s0.80 p3 hybrid

155. A antibonding orbital for Si1-Cl5 with 0.1051 electrons
__has 72.54% Si 1 character in a sp2.88 d0.11 hybrid
__has 27.46% Cl 5 character in a s0.80 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 Cl 4 Cl 4 Cl 4 Cl 4 Cl 4 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 the second lone pair donor orbital, 31, for Cl2 with the antibonding acceptor orbital, 155, for Si1-Cl5 is 47.4 kJ/mol.

The interaction of the third lone pair donor orbital, 32, for Cl2 with the antibonding acceptor orbital, 153, for Si1-Cl3 is 37.1 kJ/mol.

The interaction of the third lone pair donor orbital, 32, for Cl2 with the antibonding acceptor orbital, 154, for Si1-Cl4 is 34.1 kJ/mol.

The interaction of the second lone pair donor orbital, 34, for Cl3 with the antibonding acceptor orbital, 154, for Si1-Cl4 is 39.2 kJ/mol.

The interaction of the second lone pair donor orbital, 34, for Cl3 with the antibonding acceptor orbital, 155, for Si1-Cl5 is 32.0 kJ/mol.

The interaction of the third lone pair donor orbital, 35, for Cl3 with the antibonding acceptor orbital, 152, for Si1-Cl2 is 47.6 kJ/mol.

The interaction of the second lone pair donor orbital, 37, for Cl4 with the antibonding acceptor orbital, 153, for Si1-Cl3 is 47.7 kJ/mol.

The interaction of the third lone pair donor orbital, 38, for Cl4 with the antibonding acceptor orbital, 152, for Si1-Cl2 is 39.0 kJ/mol.

The interaction of the third lone pair donor orbital, 38, for Cl4 with the antibonding acceptor orbital, 155, for Si1-Cl5 is 32.9 kJ/mol.

The interaction of the second lone pair donor orbital, 40, for Cl5 with the antibonding acceptor orbital, 152, for Si1-Cl2 is 34.9 kJ/mol.

The interaction of the second lone pair donor orbital, 40, for Cl5 with the antibonding acceptor orbital, 153, for Si1-Cl3 is 36.9 kJ/mol.

The interaction of the third lone pair donor orbital, 41, for Cl5 with the antibonding acceptor orbital, 154, for Si1-Cl4 is 48.0 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.

45 ----- -0.768
44 ----- -0.786 43 ----- -0.794


42 ----- -2.498


41 -^-v- -8.392 40 -^-v- -8.398 39 -^-v- -8.401

38 -^-v- -9.206 37 -^-v- -9.210 36 -^-v- -9.214

35 -^-v- -9.381 34 -^-v- -9.384


33 -^-v- -11.47 32 -^-v- -11.47 31 -^-v- -11.48


30 -^-v- -14.14


29 -^-v- -21.30 28 -^-v- -21.31
27 -^-v- -21.32


26 -^-v- -22.56


25 -^-v- -98.13
24 -^-v- -98.14
23 -^-v- -98.15


22 -^-v- -140.4


21 -^-v- -191.1 20 -^-v- -191.1 19 -^-v- -191.1 18 -^-v- -191.1 17 -^-v- -191.1 16 -^-v- -191.1 15 -^-v- -191.1 14 -^-v- -191.1

13 -^-v- -191.3 12 -^-v- -191.3 11 -^-v- -191.4
10 -^-v- -191.4


9 -^-v- -249.5 8 -^-v- -249.5 7 -^-v- -249.5
6 -^-v- -249.5


5 -^-v- -1776.


4 -^-v- -2730. 3 -^-v- -2730. 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 = -2130.6849537751 Hartrees

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