Schupf Computational Chemistry Lab

Si₂Cl₆, hexachlorosilane

CL3				CL8		CL7
	\			\|	/
CL5	-	SI1	-	SI2
	/				\
CL4						CL6

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= 0.146
SI2 charge= 0.189
CL3 charge=-0.051
CL4 charge=-0.051
CL5 charge=-0.051
CL6 charge=-0.061
CL7 charge=-0.059
CL8 charge=-0.060
with a dipole moment of 0.00148 Debye

Bond Angles:

for CL3-SI1-SI2: angle=109.6 deg___ for CL4-SI1-SI2: angle=109.3 deg___
for CL5-SI1-SI2: angle=109.3 deg___ for CL6-SI2-SI1: angle=109.6 deg___
for CL7-SI2-SI1: angle=109.3 deg___ for CL8-SI2-SI1: angle=109.3 deg___

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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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

Hybridization in the Best Lewis Structure

-With core pairs on:-

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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.

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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.

69 ----- -1.720

68 ----- -2.376
67 ----- -2.410

66 ----- -2.715

65 -^-v- -7.995

64 -^-v- -8.378
63 -^-v- -8.456

62 -^-v- -8.620 61 -^-v- -8.626

60 -^-v- -8.978
59 -^-v- -8.990

58 -^-v- -9.215 57 -^-v- -9.221

56 -^-v- -9.395 55 -^-v- -9.399
54 -^-v- -9.477

53 -^-v- -11.12
52 -^-v- -11.16 51 -^-v- -11.16

50 -^-v- -11.48 49 -^-v- -11.49

48 -^-v- -13.56

47 -^-v- -14.78

46 -^-v- -21.26 45 -^-v- -21.27
44 -^-v- -21.31
43 -^-v- -21.33

42 -^-v- -22.13

41 -^-v- -22.33

40 -^-v- -97.55
39 -^-v- -97.56
38 -^-v- -97.65 37 -^-v- -97.65
36 -^-v- -97.67 35 -^-v- -97.67

34 -^-v- -139.9 33 -^-v- -139.9

32 -^-v- -191.1 31 -^-v- -191.1 30 -^-v- -191.1 29 -^-v- -191.1 28 -^-v- -191.1 27 -^-v- -191.1 26 -^-v- -191.1 25 -^-v- -191.1 24 -^-v- -191.1 23 -^-v- -191.1 22 -^-v- -191.1 21 -^-v- -191.1

20 -^-v- -191.4 19 -^-v- -191.4 18 -^-v- -191.4 17 -^-v- -191.4
16 -^-v- -191.4 15 -^-v- -191.4

14 -^-v- -249.5 13 -^-v- -249.5 12 -^-v- -249.5 11 -^-v- -249.5 10 -^-v- -249.5 9 -^-v- -249.5

8 -^-v- -1775. 7 -^-v- -1775.

6 -^-v- -2730. 5 -^-v- -2730. 4 -^-v- -2730. 3 -^-v- -2730. 2 -^-v- -2730. 1 -^-v- -2730.