SO3- radical

O3
\\
S1 = O2
//
O4
The ion charge is -1. The multiplicity is 2.

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= 0.444
O2 charge=-0.481
O3 charge=-0.481
O4 charge=-0.480
with a dipole moment of 1.18625 Debye

Bond Lengths:

between S1 and O2: distance=1.540 ang___ between S1 and O3: distance=1.540 ang___
between S1 and O4: distance=1.540 ang___

Bond Angles:

for O3-S1-O2: angle=113.4 deg___ for O4-S1-O2: angle=113.4 deg___

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Bond Orders (Mulliken):

between S1 and O2: order=1.367___ between S1 and O3: order=1.367___
between S1 and O4: order=1.366___

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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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

Hybridization in the Best Lewis Structure

Down Electrons

1. A bonding orbital for S1-O2 with 0.9949 electrons
__has 33.60% S 1 character in a s0.75 p3 d0.08 hybrid
__has 66.40% O 2 character in a s0.75 p3 hybrid

2. A bonding orbital for S1-O3 with 0.9949 electrons
__has 33.60% S 1 character in a s0.75 p3 d0.08 hybrid
__has 66.40% O 3 character in a s0.75 p3 hybrid

3. A bonding orbital for S1-O4 with 0.9949 electrons
__has 33.61% S 1 character in a s0.75 p3 d0.08 hybrid
__has 66.39% O 4 character in a s0.75 p3 hybrid

12. A lone pair orbital for S1 with 0.9949 electrons
__made from a sp1.19 hybrid

13. A lone pair orbital for O2 with 0.9969 electrons
__made from a sp0.33 hybrid

14. A lone pair orbital for O2 with 0.9671 electrons
__made from a s0.16 p3 hybrid

15. A lone pair orbital for O2 with 0.9517 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

16. A lone pair orbital for O3 with 0.9969 electrons
__made from a sp0.33 hybrid

17. A lone pair orbital for O3 with 0.9671 electrons
__made from a s0.16 p3 hybrid

18. A lone pair orbital for O3 with 0.9518 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

19. A lone pair orbital for O4 with 0.9969 electrons
__made from a sp0.33 hybrid

20. A lone pair orbital for O4 with 0.9672 electrons
__made from a s0.16 p3 hybrid

21. A lone pair orbital for O4 with 0.9518 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 2 O 3 O 4 -

Up Electrons

1. A bonding orbital for S1-O2 with 0.9381 electrons
__has 18.59% S 1 character in a s0.73 p3 d2.02 hybrid
__has 81.41% O 2 character in a s0.54 p3 hybrid

2. A bonding orbital for S1-O2 with 0.9162 electrons
__has 29.18% S 1 character in a sp2.61 d1.21 hybrid
__has 70.82% O 2 character in a s0.11 p3 hybrid

3. A bonding orbital for S1-O3 with 0.9381 electrons
__has 18.58% S 1 character in a s0.73 p3 d2.02 hybrid
__has 81.42% O 3 character in a s0.54 p3 hybrid

4. A bonding orbital for S1-O3 with 0.9164 electrons
__has 29.20% S 1 character in a sp2.61 d1.21 hybrid
__has 70.80% O 3 character in a s0.11 p3 hybrid

5. A bonding orbital for S1-O4 with 0.9381 electrons
__has 18.55% S 1 character in a s0.72 p3 d2.02 hybrid
__has 81.45% O 4 character in a s0.54 p3 hybrid

6. A bonding orbital for S1-O4 with 0.9163 electrons
__has 29.24% S 1 character in a sp2.60 d1.21 hybrid
__has 70.76% O 4 character in a s0.11 p3 hybrid

15. A lone pair orbital for O2 with 0.9930 electrons
__made from a sp0.23 hybrid

16. A lone pair orbital for O2 with 0.9534 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

17. A lone pair orbital for O3 with 0.9930 electrons
__made from a sp0.23 hybrid

18. A lone pair orbital for O3 with 0.9535 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

19. A lone pair orbital for O4 with 0.9930 electrons
__made from a sp0.23 hybrid

20. A lone pair orbital for O4 with 0.9535 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

-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 bonding donor orbital, 1, for S1-O2 with the second antibonding acceptor orbital, 99, for S1-O2 is 148. kJ/mol.

The interaction of bonding donor orbital, 1, for S1-O2 with the antibonding acceptor orbital, 100, for S1-O3 is 48.7 kJ/mol.

The interaction of bonding donor orbital, 1, for S1-O2 with the antibonding acceptor orbital, 102, for S1-O4 is 48.7 kJ/mol.

The interaction of the second bonding donor orbital, 2, for S1-O2 with the antibonding acceptor orbital, 98, for S1-O2 is 226. kJ/mol.

The interaction of the second bonding donor orbital, 2, for S1-O2 with the second antibonding acceptor orbital, 101, for S1-O3 is 47.9 kJ/mol.

The interaction of the second bonding donor orbital, 2, for S1-O2 with the second antibonding acceptor orbital, 103, for S1-O4 is 47.8 kJ/mol.

The interaction of bonding donor orbital, 3, for S1-O3 with the antibonding acceptor orbital, 98, for S1-O2 is 48.6 kJ/mol.

The interaction of bonding donor orbital, 3, for S1-O3 with the second antibonding acceptor orbital, 101, for S1-O3 is 147. kJ/mol.

The interaction of bonding donor orbital, 3, for S1-O3 with the antibonding acceptor orbital, 102, for S1-O4 is 48.7 kJ/mol.

The interaction of the second bonding donor orbital, 4, for S1-O3 with the second antibonding acceptor orbital, 99, for S1-O2 is 47.9 kJ/mol.

The interaction of the second bonding donor orbital, 4, for S1-O3 with the antibonding acceptor orbital, 100, for S1-O3 is 226. kJ/mol.

The interaction of the second bonding donor orbital, 4, for S1-O3 with the second antibonding acceptor orbital, 103, for S1-O4 is 47.8 kJ/mol.

The interaction of bonding donor orbital, 5, for S1-O4 with the antibonding acceptor orbital, 98, for S1-O2 is 48.6 kJ/mol.

The interaction of bonding donor orbital, 5, for S1-O4 with the antibonding acceptor orbital, 100, for S1-O3 is 48.7 kJ/mol.

The interaction of bonding donor orbital, 5, for S1-O4 with the second antibonding acceptor orbital, 103, for S1-O4 is 147. kJ/mol.

The interaction of the second bonding donor orbital, 6, for S1-O4 with the second antibonding acceptor orbital, 99, for S1-O2 is 48.0 kJ/mol.

The interaction of the second bonding donor orbital, 6, for S1-O4 with the second antibonding acceptor orbital, 101, for S1-O3 is 48.0 kJ/mol.

The interaction of the second bonding donor orbital, 6, for S1-O4 with the antibonding acceptor orbital, 102, for S1-O4 is 226. 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. Only the spin up electron orbital energies are given.

25 ----- 10.54

24 ----- 6.838 23 ----- 6.826

22 ----- 5.840

21 -^--- 0.005


20 -^-v- -1.063


19 -^-v- -2.164 18 -^-v- -2.166

17 -^-v- -2.903 16 -^-v- -2.907


15 -^-v- -5.958 14 -^-v- -5.967
13 -^-v- -6.048


12 -^-v- -9.354


11 -^-v- -18.71
10 -^-v- -18.72


9 -^-v- -21.88


8 -^-v- -153.4

7 -^-v- -153.6 6 -^-v- -153.6


5 -^-v- -206.3


4 -^-v- -501.0 3 -^-v- -501.0 2 -^-v- -501.0


1 -^-v- -2386.

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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 = -624.0162799647 Hartrees

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