(HO)2S, Dihydroxylsulfide

H3O5
\ / \
O1 - S4H2
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=-0.491
H2 charge= 0.429
H3 charge= 0.430
S4 charge= 0.120
O5 charge=-0.488
with a dipole moment of 0.48694 Debye

Bond Lengths:

between O1 and H3: distance=0.981 ang___ between O1 and S4: distance=1.693 ang___
between H2 and O5: distance=0.982 ang___ between S4 and O5: distance=1.694 ang___

Bond Angles:

for H3-O1-H2: angle=116.0 deg___ for S4-O1-H2: angle=46.78 deg___
for O5-H2-O1: angle=61.87 deg___

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Bond Orders (Mulliken):

between O1 and H3: order=0.854___ between O1 and S4: order=0.756___
between H2 and O5: order=0.856___ between S4 and O5: order=0.758___

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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 O1-H3 with 1.9970 electrons
__has 74.55% O 1 character in a s0.92 p3 hybrid
__has 25.45% H 3 character in a s orbital

2. A bonding orbital for O1-S4 with 1.9937 electrons
__has 70.65% O 1 character in a s0.68 p3 hybrid
__has 29.35% S 4 character in a s0.34 p3 d0.06 hybrid

3. A bonding orbital for H2-O5 with 1.9970 electrons
__has 25.48% H 2 character in a s orbital
__has 74.52% O 5 character in a s0.91 p3 hybrid

4. A bonding orbital for S4-O5 with 1.9937 electrons
__has 29.42% S 4 character in a s0.34 p3 d0.06 hybrid
__has 70.58% O 5 character in a s0.67 p3 hybrid

12. A lone pair orbital for O1 with 1.9967 electrons
__made from a sp0.75 hybrid

13. A lone pair orbital for O1 with 1.9550 electrons
__made from a p3 hybrid

14. A lone pair orbital for S4 with 1.9965 electrons
__made from a sp0.22 hybrid

15. A lone pair orbital for S4 with 1.9872 electrons
__made from a p-pi orbital ( 99.99% p)

16. A lone pair orbital for O5 with 1.9968 electrons
__made from a sp0.74 hybrid

17. A lone pair orbital for O5 with 1.9552 electrons
__made from a p3 hybrid

-With core pairs on: O 1 S 4 S 4 S 4 S 4 S 4 O 5 -

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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, 13, for O1 with the antibonding acceptor orbital, 91, for S4-O5 is 58.6 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O5 with the antibonding acceptor orbital, 89, for O1-S4 is 58.1 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 ----- 1.490

20 ----- 1.122


19 ----- -1.430

18 ----- -1.664


17 -^-v- -5.651


16 -^-v- -8.037

15 -^-v- -8.174


14 -^-v- -10.24

13 -^-v- -10.76

12 -^-v- -11.54


11 -^-v- -13.93


10 -^-v- -17.58


9 -^-v- -25.50


8 -^-v- -26.63


7 -^-v- -156.4

6 -^-v- -156.9

5 -^-v- -157.1


4 -^-v- -209.7


3 -^-v- -507.8 2 -^-v- -507.8


1 -^-v- -2389.

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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 = -549.9151249936 Hartrees

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