H2O...H2S, Water hydrogen sulfide complex

S1H2 - O6
| \
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=-0.339
H2 charge= 0.353
H3 charge= 0.198
H4 charge= 0.201
H5 charge= 0.408
O6 charge=-0.823
with a dipole moment of 1.75671 Debye

Bond Lengths:

between S1 and H2: distance=2.469 ang___ between S1 and H3: distance=1.362 ang___
between S1 and H4: distance=1.362 ang___ between H2 and O6: distance=0.984 ang___
between H5 and O6: distance=0.973 ang___

Bond Angles:

for H3-S1-H2: angle=92.51 deg___ for H4-S1-H2: angle=93.05 deg___
for H5-H2-S1: angle=153.0 deg___ for O6-H2-S1: angle=169.7 deg___

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Bond Orders (Mulliken):

between S1 and H2: order=0.071___ between S1 and H3: order=0.952___
between S1 and H4: order=0.952___ between H2 and O6: order=0.852___
between H5 and O6: order=0.892___

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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 S1-H3 with 1.9978 electrons
__has 56.91% S 1 character in a s0.52 p3 hybrid
__has 43.09% H 3 character in a s orbital

2. A bonding orbital for S1-H4 with 1.9978 electrons
__has 56.93% S 1 character in a s0.52 p3 hybrid
__has 43.07% H 4 character in a s orbital

3. A bonding orbital for H2-O6 with 1.9995 electrons
__has 25.49% H 2 character in a s orbital
__has 74.51% O 6 character in a s0.99 p3 hybrid

4. A bonding orbital for H5-O6 with 1.9994 electrons
__has 27.00% H 5 character in a s orbital
__has 73.00% O 6 character in a s0.89 p3 hybrid

11. A lone pair orbital for S1 with 1.9994 electrons
__made from a sp0.64 hybrid

12. A lone pair orbital for S1 with 1.9875 electrons
__made from a s0.32 p3 hybrid

13. A lone pair orbital for O6 with 1.9988 electrons
__made from a sp0.91 hybrid

14. A lone pair orbital for O6 with 1.9981 electrons
__made from a p-pi orbital ( 99.94% p)

-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 6 -

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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 the second lone pair donor orbital, 12, for S1 with the antibonding acceptor orbital, 78, for H2-O6 is 25.2 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.

18 ----- 3.500

17 ----- 1.275

16 ----- -0.031

15 ----- -0.739

14 -^-v- -6.632

13 -^-v- -6.851

12 -^-v- -8.599

11 -^-v- -9.507

10 -^-v- -11.53

9 -^-v- -12.54

8 -^-v- -19.00

7 -^-v- -24.30

6 -^-v- -155.3

5 -^-v- -155.6

4 -^-v- -155.7

3 -^-v- -208.4

2 -^-v- -505.7

1 -^-v- -2387.

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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 = -475.8993899150 Hartrees

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