H2S...H2O, Hydrogen sulfide water complex

H3
\
O1H2 - S6
/ |
H4H5
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=-0.808
H2 charge= 0.219
H3 charge= 0.414
H4 charge= 0.420
H5 charge= 0.193
S6 charge=-0.438
with a dipole moment of 3.14130 Debye

Bond Lengths:

between O1 and H3: distance=0.974 ang___ between O1 and H4: distance=0.974 ang___
between H2 and S6: distance=1.377 ang___ between H5 and S6: distance=1.361 ang___

Bond Angles:

for H3-O1-H2: angle=111.8 deg___ for H4-O1-H2: angle=111.6 deg___
for H5-H2-O1: angle=139.1 deg___ for S6-H2-O1: angle=177.3 deg___

Top of page.

Bond Orders (Mulliken):

between O1 and H3: order=0.883___ between O1 and H4: order=0.883___
between H2 and S6: order=0.935___ between H5 and S6: order=0.960___

Top of page.

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-H3 with 1.9995 electrons
__has 73.80% O 1 character in a s0.92 p3 hybrid
__has 26.20% H 3 character in a s orbital

2. A bonding orbital for O1-H4 with 1.9995 electrons
__has 73.80% O 1 character in a s0.92 p3 hybrid
__has 26.20% H 4 character in a s orbital

3. A bonding orbital for H2-S6 with 1.9974 electrons
__has 40.62% H 2 character in a s orbital
__has 59.38% S 6 character in a s0.60 p3 hybrid

4. A bonding orbital for H5-S6 with 1.9983 electrons
__has 43.86% H 5 character in a s orbital
__has 56.14% S 6 character in a s0.52 p3 hybrid

11. A lone pair orbital for O1 with 1.9984 electrons
__made from a sp2.75 hybrid

12. A lone pair orbital for O1 with 1.9874 electrons
__made from a sp2.82 hybrid

13. A lone pair orbital for S6 with 1.9993 electrons
__made from a sp0.45 hybrid

14. A lone pair orbital for S6 with 1.9990 electrons
__made from a p-pi orbital ( 99.96% p)

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

Top of page.

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 O1 with the antibonding acceptor orbital, 78, for H2-S6 is 29.7 kJ/mol.

Top of page.

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 ----- 2.408

17 ----- 1.643

16 ----- 0.359


15 ----- -0.005


14 -^-v- -5.685


13 -^-v- -7.719

12 -^-v- -8.412


11 -^-v- -9.755

10 -^-v- -10.65


9 -^-v- -13.80


8 -^-v- -17.78


7 -^-v- -25.62


6 -^-v- -154.0

5 -^-v- -154.3

4 -^-v- -154.5


3 -^-v- -207.2


2 -^-v- -507.0


1 -^-v- -2386.

Top of page.

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 = -475.8993197088 Hartrees

Top of page.

-> Return to Molecular Structure Page. -> Return to Chemistry Home Page