HOSO-

H3O4
\ /
O1 - S2
The ion charge is -1.

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=-0.616
S2 charge=-0.175
H3 charge= 0.344
O4 charge=-0.552
with a dipole moment of 2.83096 Debye

Bond Lengths:

between O1 and S2: distance=1.874 ang___ between O1 and H3: distance=0.977 ang___
between S2 and O4: distance=1.591 ang___

Bond Angles:

for H3-O1-S2: angle=100.9 deg___ for O4-S2-O1: angle=108.9 deg___

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Bond Orders (Mulliken):

between O1 and S2: order=0.506___ between O1 and H3: order=0.900___
between S2 and O4: order=1.047___

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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 O1-S2 with 1.9940 electrons
__has 75.57% O 1 character in a s0.50 p3 hybrid
__has 24.43% S 2 character in a s0.20 p3 d0.06 hybrid

2. A bonding orbital for O1-H3 with 1.9982 electrons
__has 72.05% O 1 character in a s0.84 p3 hybrid
__has 27.95% H 3 character in a s orbital

3. A bonding orbital for S2-O4 with 1.9931 electrons
__has 36.67% S 2 character in a s0.64 p3 d0.05 hybrid
__has 63.33% O 4 character in a s0.67 p3 hybrid

11. A lone pair orbital for O1 with 1.9977 electrons
__made from a sp0.68 hybrid

12. A lone pair orbital for O1 with 1.9819 electrons
__made from a s0.14 p3 hybrid

13. A lone pair orbital for S2 with 1.9962 electrons
__made from a sp0.28 hybrid

14. A lone pair orbital for S2 with 1.9877 electrons
__made from a p3 hybrid

15. A lone pair orbital for O4 with 1.9972 electrons
__made from a sp0.23 hybrid

16. A lone pair orbital for O4 with 1.9820 electrons
__made from a p3 hybrid

17. A lone pair orbital for O4 with 1.8168 electrons
__made from a p3 hybrid

83. A antibonding orbital for O1-S2 with 0.1547 electrons
__has 24.43% O 1 character in a s0.50 p3 hybrid
__has 75.57% S 2 character in a s0.20 p3 d0.06 hybrid

-With core pairs on: O 1 S 2 S 2 S 2 S 2 S 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 the second lone pair donor orbital, 12, for O1 with the antibonding acceptor orbital, 85, for S2-O4 is 21.7 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O4 with the antibonding acceptor orbital, 83, for O1-S2 is 216. 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 ----- 11.48

20 ----- 6.612
19 ----- 5.970

18 ----- 4.056

17 -^-v- 2.230


16 -^-v- -0.541

15 -^-v- -1.293

14 -^-v- -1.899


13 -^-v- -3.228

12 -^-v- -3.872


11 -^-v- -5.651


10 -^-v- -9.405


9 -^-v- -17.31


8 -^-v- -18.80


7 -^-v- -149.4

6 -^-v- -149.8

5 -^-v- -150.1


4 -^-v- -202.7


3 -^-v- -499.2


2 -^-v- -500.9


1 -^-v- -2382.

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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 = -549.3432777714 Hartrees

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