SiH3OH

H3
\
H5 - SI1 - O2
/ \
H4H6
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= 0.770
O2 charge=-0.709
H3 charge=-0.123
H4 charge=-0.177
H5 charge=-0.176
H6 charge= 0.417
with a dipole moment of 1.50943 Debye

Bond Lengths:

between SI1 and O2: distance=1.687 ang___ between SI1 and H3: distance=1.500 ang___
between SI1 and H4: distance=1.510 ang___ between SI1 and H5: distance=1.510 ang___
between O2 and H6: distance=0.972 ang___

Bond Angles:

for H3-SI1-O2: angle=105.4 deg___ for H4-SI1-O2: angle=111.6 deg___
for H5-SI1-O2: angle=111.6 deg___ for H6-O2-SI1: angle=117.1 deg___

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Bond Orders (Mulliken):

between SI1 and O2: order=0.777___ between SI1 and H3: order=0.971___
between SI1 and H4: order=0.947___ between SI1 and H5: order=0.946___
between O2 and H6: order=0.859___

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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-O2 with 1.9930 electrons
__has 15.75% Si 1 character in a s0.94 p3 d0.07 hybrid
__has 84.25% O 2 character in a sp1.48 hybrid

2. A bonding orbital for Si1-H3 with 1.9819 electrons
__has 38.55% Si 1 character in a sp2.78 hybrid
__has 61.45% H 3 character in a s orbital

3. A bonding orbital for Si1-H4 with 1.9806 electrons
__has 37.81% Si 1 character in a sp2.90 d0.05 hybrid
__has 62.19% H 4 character in a s orbital

4. A bonding orbital for Si1-H5 with 1.9807 electrons
__has 37.83% Si 1 character in a sp2.89 d0.05 hybrid
__has 62.17% H 5 character in a s orbital

5. A bonding orbital for O2-H6 with 1.9913 electrons
__has 74.59% O 2 character in a s0.82 p3 hybrid
__has 25.41% H 6 character in a s orbital

12. A lone pair orbital for O2 with 1.9792 electrons
__made from a sp1.61 hybrid

13. A lone pair orbital for O2 with 1.9578 electrons
__made from a p-pi orbital ( 99.96% p)

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

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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, 3, for Si1-H4 with the antibonding acceptor orbital, 75, for Si1-O2 is 26.9 kJ/mol.

The interaction of bonding donor orbital, 4, for Si1-H5 with the antibonding acceptor orbital, 75, for Si1-O2 is 26.4 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 77, for Si1-H4 is 32.1 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 78, for Si1-H5 is 34.7 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.

17 ----- 1.825

16 ----- 1.400

15 ----- 1.061


14 ----- -0.920


13 -^-v- -7.169

12 -^-v- -7.889


11 -^-v- -9.069
10 -^-v- -9.164


9 -^-v- -11.55


8 -^-v- -14.05


7 -^-v- -24.68


6 -^-v- -94.60
5 -^-v- -94.62
4 -^-v- -94.70


3 -^-v- -137.0


2 -^-v- -506.5


1 -^-v- -1772.

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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 = -367.2092904549 Hartrees

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