HSiOOH

O4H3
\\ /
SI1 - O2
/
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

SI1 charge= 1.137
O2 charge=-0.703
H3 charge= 0.434
O4 charge=-0.744
H5 charge=-0.123
with a dipole moment of 2.79167 Debye

Bond Lengths:

between SI1 and O2: distance=1.654 ang___ between SI1 and O4: distance=1.543 ang___
between SI1 and H5: distance=1.489 ang___ between O2 and H3: distance=0.978 ang___
between O2 and O4: distance=2.852 ang___ between O2 and H5: distance=2.518 ang___

Bond Angles:

for H3-O2-SI1: angle=114.1 deg___ for O4-SI1-O2: angle=126.2 deg___
for H5-SI1-O2: angle=106.3 deg___

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Bond Orders (Mulliken):

between SI1 and O2: order=0.989___ between SI1 and O4: order=1.869___
between SI1 and H5: order=1.023___ between O2 and H3: order=0.829___
between O2 and O4: order=-0.121___ between O2 and H5: order=-0.061___

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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

1. A bonding orbital for Si1-O2 with 1.9909 electrons
__has 14.76% Si 1 character in a sp2.48 d0.07 hybrid
__has 85.24% O 2 character in a sp1.78 hybrid

2. A bonding orbital for Si1-O4 with 1.9919 electrons
__has 19.41% Si 1 character in a sp1.60 hybrid
__has 80.59% O 4 character in a sp1.72 hybrid

3. A bonding orbital for Si1-O4 with 1.9994 electrons
__has 12.23% Si 1 character in a p-pi orbital ( 94.06% p 5.94% d)
__has 87.77% O 4 character in a p-pi orbital ( 99.90% p 0.10% d)

4. A bonding orbital for Si1-H5 with 1.9719 electrons
__has 37.23% Si 1 character in a sp1.86 d0.05 hybrid
__has 62.77% H 5 character in a s orbital

5. A bonding orbital for O2-H3 with 1.9924 electrons
__has 75.81% O 2 character in a s0.92 p3 hybrid
__has 24.19% H 3 character in a s orbital

13. A lone pair orbital for O2 with 1.9787 electrons
__made from a sp1.45 hybrid

14. A lone pair orbital for O2 with 1.9222 electrons
__made from a p3 hybrid

15. A lone pair orbital for O4 with 1.9843 electrons
__made from a sp0.58 hybrid

16. A lone pair orbital for O4 with 1.8842 electrons
__made from a p3 hybrid

-With core pairs on:Si 1 Si 1 Si 1 Si 1 Si 1 O 2 O 4 -

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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 Si1-H5 with the antibonding acceptor orbital, 87, for Si1-O2 is 38.1 kJ/mol.

The interaction of bonding donor orbital, 4, for Si1-H5 with the antibonding acceptor orbital, 88, for Si1-O4 is 21.0 kJ/mol.

The interaction of lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 88, for Si1-O4 is 24.6 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O2 with the second antibonding acceptor orbital, 89, for Si1-O4 is 94.2 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O4 with the antibonding acceptor orbital, 87, for Si1-O2 is 92.3 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O4 with the antibonding acceptor orbital, 90, for Si1-H5 is 55.4 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.

20 ----- 1.726

19 ----- 0.160


18 ----- -1.613

17 ----- -2.319


16 -^-v- -7.018

15 -^-v- -7.584

14 -^-v- -8.452


13 -^-v- -9.625

12 -^-v- -10.43

11 -^-v- -11.22


10 -^-v- -14.73


9 -^-v- -22.71


8 -^-v- -26.01


7 -^-v- -95.55

6 -^-v- -95.66

5 -^-v- -95.94


4 -^-v- -138.0


3 -^-v- -505.6


2 -^-v- -507.8


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 = -441.2872049625 Hartrees

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