HSO3- ion, in hydrosulfite equilibrium

O3H5
|| |
S1 - O2
//
O4
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

S1 charge= 0.372
O2 charge=-0.716
O3 charge=-0.566
O4 charge=-0.497
H5 charge= 0.407
with a dipole moment of 1.53302 Debye

Bond Lengths:

between S1 and O2: distance=1.872 ang___ between S1 and O3: distance=1.539 ang___
between S1 and O4: distance=1.526 ang___ between O2 and H5: distance=0.982 ang___
between O3 and O4: distance=2.542 ang___

Bond Angles:

for O3-S1-O2: angle=99.02 deg___ for O4-S1-O2: angle=103.6 deg___
for H5-O2-S1: angle=98.29 deg___

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Bond Orders (Mulliken):

between S1 and O2: order=0.564___ between S1 and O3: order=1.311___
between S1 and O4: order=1.383___ between O2 and H5: order=0.886___
between O3 and O4: order=-0.064___

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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 1.9895 electrons
__has 25.16% S 1 character in a s0.24 p3 d0.08 hybrid
__has 74.84% O 2 character in a s0.43 p3 hybrid

2. A bonding orbital for S1-O3 with 1.9887 electrons
__has 34.83% S 1 character in a s0.71 p3 d0.07 hybrid
__has 65.17% O 3 character in a s0.77 p3 hybrid

3. A bonding orbital for S1-O4 with 1.9908 electrons
__has 34.62% S 1 character in a s0.73 p3 d0.07 hybrid
__has 65.38% O 4 character in a s0.81 p3 hybrid

4. A bonding orbital for O2-H5 with 1.9969 electrons
__has 72.97% O 2 character in a s0.90 p3 hybrid
__has 27.03% H 5 character in a s orbital

13. A lone pair orbital for S1 with 1.9925 electrons
__made from a sp0.71 hybrid

14. A lone pair orbital for O2 with 1.9950 electrons
__made from a sp0.56 hybrid

15. A lone pair orbital for O2 with 1.9847 electrons
__made from a p3 hybrid

16. A lone pair orbital for O3 with 1.9947 electrons
__made from a sp0.27 hybrid

17. A lone pair orbital for O3 with 1.9163 electrons
__made from a p3 hybrid

18. A lone pair orbital for O3 with 1.8510 electrons
__made from a p3 hybrid

19. A lone pair orbital for O4 with 1.9945 electrons
__made from a sp0.29 hybrid

20. A lone pair orbital for O4 with 1.9131 electrons
__made from a p3 hybrid

21. A lone pair orbital for O4 with 1.8237 electrons
__made from a p3 hybrid

106. A antibonding orbital for S1-O2 with 0.2571 electrons
__has 74.84% S 1 character in a s0.24 p3 d0.08 hybrid
__has 25.16% O 2 character in a s0.43 p3 hybrid

-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 2 O 3 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, 17, for O3 with the antibonding acceptor orbital, 108, for S1-O4 is 88.0 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 106, for S1-O2 is 191. kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O4 with the antibonding acceptor orbital, 107, for S1-O3 is 87.6 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 106, for S1-O2 is 212. kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 107, for S1-O3 is 21.1 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.

25 ----- 6.736
24 ----- 6.315
23 ----- 6.242

22 ----- 4.067


21 -^-v- -0.438

20 -^-v- -1.037

19 -^-v- -1.479

18 -^-v- -1.978

17 -^-v- -2.335


16 -^-v- -4.414

15 -^-v- -5.143

14 -^-v- -5.388


13 -^-v- -6.404


12 -^-v- -9.718


11 -^-v- -18.12

10 -^-v- -18.51


9 -^-v- -20.96


8 -^-v- -152.4

7 -^-v- -152.7
6 -^-v- -152.8


5 -^-v- -205.5


4 -^-v- -500.4 3 -^-v- -500.4

2 -^-v- -501.0


1 -^-v- -2385.

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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 = -624.6456162981 Hartrees

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See F. Albert Cotton, G. W. Wilkinson, Advanced Organic Chemistry Chapt. 21 for a discussion. The "hydrosulfate ion" is an equilibrium mixture between HSO3- and OSHO2-. In the latter ion the H is bonded to the S atom, in a similar fashion to the hydrophosphite ion.

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