SiH2(OH)2

H4
|
H7O3
\ /
O1 - SI2 - H6
\
H5
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

O1 charge=-0.754
SI2 charge= 0.956
O3 charge=-0.753
H4 charge= 0.435
H5 charge=-0.159
H6 charge=-0.160
H7 charge= 0.436
with a dipole moment of 0.79930 Debye

Bond Lengths:

between O1 and SI2: distance=1.680 ang___ between O1 and H7: distance=0.973 ang___
between SI2 and O3: distance=1.682 ang___ between SI2 and H5: distance=1.501 ang___
between SI2 and H6: distance=1.501 ang___ between O3 and H4: distance=0.973 ang___

Bond Angles:

for O3-SI2-O1: angle=113.0 deg___ for H4-O3-SI2: angle=116.9 deg___
for H5-SI2-O1: angle=103.4 deg___ for H6-SI2-O1: angle=111.4 deg___
for H7-O1-SI2: angle=116.7 deg___

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Bond Orders (Mulliken):

between O1 and SI2: order=0.855___ between O1 and H7: order=0.849___
between SI2 and O3: order=0.854___ between SI2 and H5: order=0.983___
between SI2 and H6: order=0.983___ between O3 and H4: order=0.849___

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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 O1-Si2 with 1.9912 electrons
__has 84.90% O 1 character in a sp1.50 hybrid
__has 15.10% Si 2 character in a s0.94 p3 d0.08 hybrid

2. A bonding orbital for O1-H7 with 1.9917 electrons
__has 74.77% O 1 character in a s0.85 p3 hybrid
__has 25.23% H 7 character in a s orbital

3. A bonding orbital for Si2-O3 with 1.9912 electrons
__has 15.11% Si 2 character in a s0.94 p3 d0.08 hybrid
__has 84.89% O 3 character in a sp1.51 hybrid

4. A bonding orbital for Si2-H5 with 1.9751 electrons
__has 36.57% Si 2 character in a sp2.68 d0.06 hybrid
__has 63.43% H 5 character in a s orbital

5. A bonding orbital for Si2-H6 with 1.9751 electrons
__has 36.57% Si 2 character in a sp2.68 d0.06 hybrid
__has 63.43% H 6 character in a s orbital

6. A bonding orbital for O3-H4 with 1.9918 electrons
__has 74.77% O 3 character in a s0.86 p3 hybrid
__has 25.23% H 4 character in a s orbital

14. A lone pair orbital for O1 with 1.9793 electrons
__made from a sp1.66 hybrid

15. A lone pair orbital for O1 with 1.9494 electrons
__made from a p3 hybrid

16. A lone pair orbital for O3 with 1.9795 electrons
__made from a sp1.65 hybrid

17. A lone pair orbital for O3 with 1.9493 electrons
__made from a p3 hybrid

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

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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, 4, for Si2-H5 with the antibonding acceptor orbital, 98, for O1-Si2 is 20.2 kJ/mol.

The interaction of bonding donor orbital, 4, for Si2-H5 with the antibonding acceptor orbital, 100, for Si2-O3 is 28.1 kJ/mol.

The interaction of bonding donor orbital, 5, for Si2-H6 with the antibonding acceptor orbital, 98, for O1-Si2 is 27.9 kJ/mol.

The interaction of bonding donor orbital, 5, for Si2-H6 with the antibonding acceptor orbital, 100, for Si2-O3 is 20.2 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O1 with the antibonding acceptor orbital, 100, for Si2-O3 is 53.9 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O1 with the antibonding acceptor orbital, 102, for Si2-H6 is 21.3 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 98, for O1-Si2 is 55.6 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.

21 ----- 1.839
20 ----- 1.674


19 ----- -0.182

18 ----- -0.372


17 -^-v- -7.448

16 -^-v- -7.759

15 -^-v- -7.911


14 -^-v- -9.376

13 -^-v- -9.601

12 -^-v- -10.46


11 -^-v- -12.94


10 -^-v- -14.37


9 -^-v- -24.55

8 -^-v- -25.02


7 -^-v- -94.98
6 -^-v- -95.04
5 -^-v- -95.10


4 -^-v- -137.4


3 -^-v- -506.6
2 -^-v- -506.6


1 -^-v- -1773.

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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 = -442.5248240157 Hartrees

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