H2S->O2, Hydrosulfuric acid dioxide

O3
\\
H5 - S1 = O2
/
H4
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

S1 charge= 0.884
O2 charge=-0.493
O3 charge=-0.494
H4 charge= 0.052
H5 charge= 0.051
with a dipole moment of 3.70966 Debye

Bond Lengths:

between S1 and O2: distance=1.481 ang___ between S1 and O3: distance=1.481 ang___
between S1 and H4: distance=1.403 ang___ between S1 and H5: distance=1.403 ang___
between O2 and O3: distance=2.612 ang___

Bond Angles:

for O3-S1-O2: angle=123.7 deg___ for H4-S1-O2: angle=108.0 deg___
for H5-S1-O2: angle=107.6 deg___

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Bond Orders (Mulliken):

between S1 and O2: order=1.551___ between S1 and O3: order=1.550___
between S1 and H4: order=0.845___ between S1 and H5: order=0.845___
between O2 and O3: order=-0.156___

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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 S1-O2 with 1.9887 electrons
__has 37.89% S 1 character in a sp2.27 d0.05 hybrid
__has 62.11% O 2 character in a s0.85 p3 hybrid

2. A bonding orbital for S1-O3 with 1.9888 electrons
__has 37.86% S 1 character in a sp2.27 d0.05 hybrid
__has 62.14% O 3 character in a s0.85 p3 hybrid

3. A bonding orbital for S1-H4 with 1.9754 electrons
__has 54.70% S 1 character in a s0.79 p3 d0.07 hybrid
__has 45.30% H 4 character in a s orbital

4. A bonding orbital for S1-H5 with 1.9754 electrons
__has 54.69% S 1 character in a s0.79 p3 d0.07 hybrid
__has 45.31% H 5 character in a s orbital

12. A lone pair orbital for O2 with 1.9887 electrons
__made from a sp0.28 hybrid

13. A lone pair orbital for O2 with 1.8598 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

14. A lone pair orbital for O2 with 1.8342 electrons
__made from a p3 hybrid

15. A lone pair orbital for O3 with 1.9888 electrons
__made from a sp0.28 hybrid

16. A lone pair orbital for O3 with 1.8603 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

17. A lone pair orbital for O3 with 1.8342 electrons
__made from a p3 hybrid

88. A antibonding orbital for S1-O2 with 0.1026 electrons
__has 62.11% S 1 character in a sp2.27 d0.05 hybrid
__has 37.89% O 2 character in a s0.85 p3 hybrid

89. A antibonding orbital for S1-O3 with 0.1024 electrons
__has 62.14% S 1 character in a sp2.27 d0.05 hybrid
__has 37.86% O 3 character in a s0.85 p3 hybrid

90. A antibonding orbital for S1-H4 with 0.1586 electrons
__has 45.30% S 1 character in a s0.79 p3 d0.07 hybrid
__has 54.70% H 4 character in a s orbital

91. A antibonding orbital for S1-H5 with 0.1585 electrons
__has 45.31% S 1 character in a s0.79 p3 d0.07 hybrid
__has 54.69% H 5 character in a s orbital

-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 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, 3, for S1-H4 with the antibonding acceptor orbital, 88, for S1-O2 is 25.5 kJ/mol.

The interaction of bonding donor orbital, 3, for S1-H4 with the antibonding acceptor orbital, 89, for S1-O3 is 25.5 kJ/mol.

The interaction of bonding donor orbital, 4, for S1-H5 with the antibonding acceptor orbital, 88, for S1-O2 is 25.4 kJ/mol.

The interaction of bonding donor orbital, 4, for S1-H5 with the antibonding acceptor orbital, 89, for S1-O3 is 25.3 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 90, for S1-H4 is 90.3 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 91, for S1-H5 is 94.6 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 89, for S1-O3 is 129. kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 90, for S1-H4 is 38.5 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 91, for S1-H5 is 33.3 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 90, for S1-H4 is 94.0 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 91, for S1-H5 is 90.1 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 88, for S1-O2 is 130. kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 90, for S1-H4 is 33.5 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 91, for S1-H5 is 38.2 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 ----- -0.094

20 ----- -0.342

19 ----- -1.038

18 ----- -1.313


17 -^-v- -7.799

16 -^-v- -8.199

15 -^-v- -8.398

14 -^-v- -8.720


13 -^-v- -11.63


12 -^-v- -12.70


11 -^-v- -14.27


10 -^-v- -18.12


9 -^-v- -25.53


8 -^-v- -28.16


7 -^-v- -160.3
6 -^-v- -160.3 5 -^-v- -160.3


4 -^-v- -213.1


3 -^-v- -507.1
2 -^-v- -507.1


1 -^-v- -2393.

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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 = -549.8594531124 Hartrees

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