SO2

O3
\
S1 - O2
Tell me about atomic charges, the 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= 0.578
O2 charge=-0.289
O3 charge=-0.289
with a dipole moment of 1.97212 Debye

Bond Lengths:

between S1 and O2: distance=1.487 ang___ between S1 and O3: distance=1.487 ang___

Bond Angles:

for O3-S1-O2: angle=118.3 deg___

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Bond Orders (Mulliken):

between S1 and O2: order=1.654___ between S1 and O3: order=1.654___

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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 1.9990 electrons
__has 25.30% S 1 character in a p-pi orbital ( 96.45% p 3.55% d)
__has 74.70% O 2 character in a p-pi orbital ( 99.85% p 0.15% d)

2. A bonding orbital for S1-O2 with 1.9949 electrons
__has 32.59% S 1 character in a s0.68 p3 d0.07 hybrid
__has 67.41% O 2 character in a s0.91 p3 hybrid

3. A bonding orbital for S1-O3 with 1.9949 electrons
__has 32.59% S 1 character in a s0.68 p3 d0.07 hybrid
__has 67.41% O 3 character in a s0.91 p3 hybrid

11. A lone pair orbital for S1 with 1.9966 electrons
__made from a sp0.47 hybrid

12. A lone pair orbital for O2 with 1.9950 electrons
__made from a sp0.32 hybrid

13. A lone pair orbital for O2 with 1.8977 electrons
__made from a p3 hybrid

14. A lone pair orbital for O3 with 1.9950 electrons
__made from a sp0.32 hybrid

15. A lone pair orbital for O3 with 1.8977 electrons
__made from a p3 hybrid

16. A lone pair orbital for O3 with 1.5838 electrons
__made from a p-pi orbital ( 99.85% p 0.15% d)

77. A antibonding orbital for S1-O2 with 0.3577 electrons
__has 74.70% S 1 character in a p-pi orbital ( 96.45% p 3.55% d)
__has 25.30% O 2 character in a p-pi orbital ( 99.85% p 0.15% d)

-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 2 O 3 -

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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 O2 with the antibonding acceptor orbital, 79, for S1-O3 is 115. kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O3 with the second antibonding acceptor orbital, 78, for S1-O2 is 115. kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 77, for S1-O2 is 555. 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.

20 ----- 5.092

19 ----- 0.362


18 ----- -0.396


17 ----- -5.035

16 -^-v- -8.185
15 -^-v- -8.677
14 -^-v- -9.354

13 -^-v- -12.08
12 -^-v- -12.21
11 -^-v- -12.37

10 -^-v- -16.12

9 -^-v- -26.06
8 -^-v- -28.46


7 -^-v- -159.4 6 -^-v- -159.6 5 -^-v- -159.6

4 -^-v- -212.4


3 -^-v- -508.2 2 -^-v- -508.2


1 -^-v- -2392.

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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 = -548.7153098288 Hartrees

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