SO3

O3
\\
S1 = O2
//
O4
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= 1.169
O2 charge=-0.390
O3 charge=-0.389
O4 charge=-0.389
with a dipole moment of 0.00275 Debye

Bond Lengths:

between S1 and O2: distance=1.473 ang___ between S1 and O3: distance=1.472 ang___
between S1 and O4: distance=1.473 ang___ between O2 and O3: distance=2.551 ang___
between O2 and O4: distance=2.553 ang___ between O3 and O4: distance=2.550 ang___

Bond Angles:

for O3-S1-O2: angle=120.0 deg___ for O4-S1-O2: angle=120.0 deg___

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Bond Orders (Mulliken):

between S1 and O2: order=1.785___ between S1 and O3: order=1.785___
between S1 and O4: order=1.784___ between O2 and O3: order=-0.103___
between O2 and O4: order=-0.103___ between O3 and O4: order=-0.103___

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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 1.9831 electrons
__has 38.30% S 1 character in a sp1.95 hybrid
__has 61.70% O 2 character in a s0.68 p3 hybrid

2. A bonding orbital for S1-O3 with 1.9989 electrons
__has 20.32% S 1 character in a p-pi orbital ( 94.82% p 5.18% d)
__has 79.68% O 3 character in a p-pi orbital ( 99.84% p 0.16% d)

3. A bonding orbital for S1-O3 with 1.9832 electrons
__has 38.24% S 1 character in a sp1.95 hybrid
__has 61.76% O 3 character in a s0.69 p3 hybrid

4. A bonding orbital for S1-O4 with 1.9831 electrons
__has 38.31% S 1 character in a sp1.95 hybrid
__has 61.69% O 4 character in a s0.68 p3 hybrid

5. A antibonding orbital for O2-O4 with 1.9612 electrons
__has 49.99% O 2 character in a p-pi orbital ( 99.86% p 0.14% d)
__has 50.01% O 4 character in a p-pi orbital ( 99.86% p 0.14% d)

6. A bonding orbital for O2-O4 with 1.4255 electrons
__has 50.01% O 2 character in a p-pi orbital ( 99.86% p 0.14% d)
__has 49.99% O 4 character in a p-pi orbital ( 99.86% p 0.14% d)

15. A lone pair orbital for O2 with 1.9806 electrons
__made from a sp0.22 hybrid

16. A lone pair orbital for O2 with 1.8832 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)

17. A lone pair orbital for O3 with 1.9806 electrons
__made from a sp0.22 hybrid

18. A lone pair orbital for O3 with 1.8831 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)

19. A lone pair orbital for O4 with 1.9806 electrons
__made from a sp0.22 hybrid

20. A lone pair orbital for O4 with 1.8834 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)

100. A antibonding orbital for S1-O2 with 0.1099 electrons
__has 61.70% S 1 character in a sp1.95 hybrid
__has 38.30% O 2 character in a s0.68 p3 hybrid

101. A antibonding orbital for S1-O3 with 0.4923 electrons
__has 79.68% S 1 character in a p-pi orbital ( 94.82% p 5.18% d)
__has 20.32% O 3 character in a p-pi orbital ( 99.84% p 0.16% d)

102. A antibonding orbital for S1-O3 with 0.1098 electrons
__has 61.76% S 1 character in a sp1.95 hybrid
__has 38.24% O 3 character in a s0.69 p3 hybrid

103. A antibonding orbital for S1-O4 with 0.1099 electrons
__has 61.69% S 1 character in a sp1.95 hybrid
__has 38.31% O 4 character in a s0.68 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 bonding donor orbital, 2, for S1-O3 with the bonding acceptor orbital, 6, for O2-O4 is 46.1 kJ/mol.

The interaction of bonding donor orbital, 6, for O2-O4 with the antibonding acceptor orbital, 101, for S1-O3 is 1015 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O2 with the second antibonding acceptor orbital, 102, for S1-O3 is 91.7 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O2 with the antibonding acceptor orbital, 103, for S1-O4 is 91.7 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 100, for S1-O2 is 92.0 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 103, for S1-O4 is 91.9 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O4 with the antibonding acceptor orbital, 100, for S1-O2 is 91.7 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O4 with the second antibonding acceptor orbital, 102, for S1-O3 is 91.6 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.

24 ----- 1.942 23 ----- 1.929


22 ----- -4.201
21 ----- -4.464

20 -^-v- -8.554

19 -^-v- -9.993 18 -^-v- -9.995
17 -^-v- -10.45 16 -^-v- -10.45

15 -^-v- -13.40 14 -^-v- -13.40
13 -^-v- -14.04

12 -^-v- -16.13

11 -^-v- -27.10 10 -^-v- -27.11

9 -^-v- -30.44


8 -^-v- -161.7 7 -^-v- -161.8 6 -^-v- -161.9

5 -^-v- -214.6


4 -^-v- -509.0 3 -^-v- -509.0 2 -^-v- -509.0


1 -^-v- -2394.

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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 = -623.9259734732 Hartrees

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