SO2...H2O complex

H3O6
| |
O1S2
| |
H4O5
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=-0.791
S2 charge= 0.613
H3 charge= 0.430
H4 charge= 0.414
O5 charge=-0.340
O6 charge=-0.326
with a dipole moment of 1.78084 Debye

Bond Lengths:

between O1 and H3: distance=0.976 ang___ between O1 and H4: distance=0.976 ang___
between S2 and O5: distance=1.489 ang___ between S2 and O6: distance=1.489 ang___

Bond Angles:

for H3-O1-S2: angle=96.32 deg___ for H4-O1-S2: angle=98.20 deg___
for O5-S2-O1: angle=95.46 deg___ for O6-S2-O1: angle=96.72 deg___

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Bond Orders (Mulliken):

between O1 and H3: order=0.879___ between O1 and H4: order=0.880___
between S2 and O5: order=1.625___ between S2 and O6: order=1.650___

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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-H3 with 1.9995 electrons
__has 73.83% O 1 character in a s0.91 p3 hybrid
__has 26.17% 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 s0.91 p3 hybrid
__has 26.20% H 4 character in a s orbital

3. A bonding orbital for S2-O5 with 1.9019 electrons
__has 23.02% S 2 character in a s0.39 p3 d1.34 hybrid
__has 76.98% O 5 character in a s0.33 p3 hybrid

4. A bonding orbital for S2-O5 with 1.9157 electrons
__has 24.17% S 2 character in a s0.43 p3 d1.09 hybrid
__has 75.83% O 5 character in a s0.46 p3 hybrid

5. A bonding orbital for S2-O6 with 1.9068 electrons
__has 23.89% S 2 character in a s0.42 p3 d1.22 hybrid
__has 76.11% O 6 character in a s0.37 p3 hybrid

6. A bonding orbital for S2-O6 with 1.9104 electrons
__has 23.58% S 2 character in a s0.40 p3 d1.19 hybrid
__has 76.42% O 6 character in a s0.42 p3 hybrid

15. A lone pair orbital for O1 with 1.9984 electrons
__made from a sp1.17 hybrid

16. A lone pair orbital for O1 with 1.9908 electrons
__made from a s0.23 p3 hybrid

17. A lone pair orbital for S2 with 1.9966 electrons
__made from a sp0.47 hybrid

18. A lone pair orbital for O5 with 1.9951 electrons
__made from a sp0.32 hybrid

19. A lone pair orbital for O5 with 1.9003 electrons
__made from a p3 hybrid

20. A lone pair orbital for O6 with 1.9951 electrons
__made from a sp0.32 hybrid

21. A lone pair orbital for O6 with 1.8999 electrons
__made from a p3 hybrid

112. A antibonding orbital for S2-O5 with 0.1292 electrons
__has 76.98% S 2 character in a s0.39 p3 d1.34 hybrid
__has 23.02% O 5 character in a s0.33 p3 hybrid

113. A antibonding orbital for S2-O5 with 0.1193 electrons
__has 75.83% S 2 character in a s0.43 p3 d1.09 hybrid
__has 24.17% O 5 character in a s0.46 p3 hybrid

114. A antibonding orbital for S2-O6 with 0.1240 electrons
__has 76.11% S 2 character in a s0.42 p3 d1.22 hybrid
__has 23.89% O 6 character in a s0.37 p3 hybrid

115. A antibonding orbital for S2-O6 with 0.1226 electrons
__has 76.42% S 2 character in a s0.40 p3 d1.19 hybrid
__has 23.58% O 6 character in a s0.42 p3 hybrid

-With core pairs on: O 1 S 2 S 2 S 2 S 2 S 2 O 5 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, 16, for O1 with the antibonding acceptor orbital, 112, for S2-O5 is 2.88 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O1 with the antibonding acceptor orbital, 114, for S2-O6 is 2.51 kJ/mol.

The interaction of bonding donor orbital, 3, for S2-O5 with the second antibonding acceptor orbital, 113, for S2-O5 is 131. kJ/mol.

The interaction of bonding donor orbital, 3, for S2-O5 with the antibonding acceptor orbital, 114, for S2-O6 is 139. kJ/mol.

The interaction of bonding donor orbital, 3, for S2-O5 with the second antibonding acceptor orbital, 115, for S2-O6 is 64.4 kJ/mol.

The interaction of the second bonding donor orbital, 4, for S2-O5 with the antibonding acceptor orbital, 112, for S2-O5 is 132. kJ/mol.

The interaction of the second bonding donor orbital, 4, for S2-O5 with the antibonding acceptor orbital, 114, for S2-O6 is 48.2 kJ/mol.

The interaction of the second bonding donor orbital, 4, for S2-O5 with the second antibonding acceptor orbital, 115, for S2-O6 is 119. kJ/mol.

The interaction of bonding donor orbital, 5, for S2-O6 with the antibonding acceptor orbital, 112, for S2-O5 is 143. kJ/mol.

The interaction of bonding donor orbital, 5, for S2-O6 with the second antibonding acceptor orbital, 113, for S2-O5 is 49.4 kJ/mol.

The interaction of bonding donor orbital, 5, for S2-O6 with the second antibonding acceptor orbital, 115, for S2-O6 is 132. kJ/mol.

The interaction of the second bonding donor orbital, 6, for S2-O6 with the antibonding acceptor orbital, 112, for S2-O5 is 63.0 kJ/mol.

The interaction of the second bonding donor orbital, 6, for S2-O6 with the second antibonding acceptor orbital, 113, for S2-O5 is 117. kJ/mol.

The interaction of the second bonding donor orbital, 6, for S2-O6 with the antibonding acceptor orbital, 114, for S2-O6 is 130. kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O5 with the antibonding acceptor orbital, 114, for S2-O6 is 63.1 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O5 with the second antibonding acceptor orbital, 115, for S2-O6 is 64.7 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O6 with the antibonding acceptor orbital, 112, for S2-O5 is 57.9 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O6 with the second antibonding acceptor orbital, 113, for S2-O5 is 69.7 kJ/mol.

The interaction of antibonding donor orbital, 112, for S2-O5 with the second antibonding acceptor orbital, 113, for S2-O5 is 34.4 kJ/mol.

The interaction of antibonding donor orbital, 112, for S2-O5 with the second antibonding acceptor orbital, 115, for S2-O6 is 741. kJ/mol.

The interaction of antibonding donor orbital, 114, for S2-O6 with the second antibonding acceptor orbital, 113, for S2-O5 is 510. kJ/mol.

The interaction of antibonding donor orbital, 114, for S2-O6 with the second antibonding acceptor orbital, 115, for S2-O6 is 68.1 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 ----- 0.572

24 ----- 0.340


23 ----- -0.310


22 ----- -4.550


21 -^-v- -7.694

20 -^-v- -8.219
19 -^-v- -8.275

18 -^-v- -8.957


17 -^-v- -9.974


16 -^-v- -11.71

15 -^-v- -11.85

14 -^-v- -12.02


13 -^-v- -13.89


12 -^-v- -15.76


11 -^-v- -25.62

10 -^-v- -25.77


9 -^-v- -28.06


8 -^-v- -159.0

7 -^-v- -159.3
6 -^-v- -159.3


5 -^-v- -212.1


4 -^-v- -507.2

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


1 -^-v- -2391.

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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 = -625.1821425993 Hartrees

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