SO2 triplet, sulfur dioxide triplet

O3O2
\ /
S1
The multiplicity is 3.

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= 0.466
O2 charge=-0.233
O3 charge=-0.233
with a dipole moment of 2.50281 Debye

Bond Lengths:

between S1 and O2: distance=1.589 ang___ between S1 and O3: distance=1.588 ang___

Bond Angles:

for O3-S1-O2: angle=93.57 deg___

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Bond Orders (Mulliken):

between S1 and O2: order=1.205___ between S1 and O3: order=1.208___

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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 0.9958 electrons
__has 31.22% S 1 character in a s0.44 p3 d0.08 hybrid
__has 68.78% O 2 character in a s0.63 p3 hybrid

2. A bonding orbital for S1-O3 with 0.9958 electrons
__has 31.19% S 1 character in a s0.44 p3 d0.08 hybrid
__has 68.81% O 3 character in a s0.63 p3 hybrid

10. A lone pair orbital for S1 with 0.9991 electrons
__made from a sp0.29 hybrid

11. A lone pair orbital for S1 with 0.9973 electrons
__made from a p-pi orbital ( 99.81% p 0.19% d)

12. A lone pair orbital for O2 with 0.9991 electrons
__made from a sp0.22 hybrid

13. A lone pair orbital for O2 with 0.9941 electrons
__made from a p-pi orbital ( 99.95% p)

14. A lone pair orbital for O2 with 0.9821 electrons
__made from a p3 hybrid

15. A lone pair orbital for O3 with 0.9991 electrons
__made from a sp0.22 hybrid

16. A lone pair orbital for O3 with 0.9941 electrons
__made from a p-pi orbital ( 99.95% p)

17. A lone pair orbital for O3 with 0.9820 electrons
__made from a p3 hybrid

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

Up Electrons

1. A bonding orbital for S1-O3 with 0.8382 electrons
__has 72.74% S 1 character in a p3 hybrid
__has 27.26% O 3 character in a s0.08 p3 hybrid

9. A lone pair orbital for S1 with 0.9078 electrons
__made from a sp0.21 hybrid

10. A lone pair orbital for S1 with 0.3455 electrons
__made from a s0.67 p3 hybrid

11. A lone pair orbital for S1 with 0.2765 electrons
__made from a p-pi orbital ( 98.07% p 1.93% d)

12. A lone pair orbital for O2 with 0.9971 electrons
__made from a sp0.28 hybrid

13. A lone pair orbital for O2 with 0.8569 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

14. A lone pair orbital for O2 with 0.8049 electrons
__made from a s0.81 p3 hybrid

15. A lone pair orbital for O2 with 0.2441 electrons
__made from a s0.05 p3 hybrid

16. A lone pair orbital for O3 with 0.9970 electrons
__made from a sp0.29 hybrid

17. A lone pair orbital for O3 with 0.8564 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

18. A lone pair orbital for O3 with 0.8013 electrons
__made from a s0.78 p3 hybrid

-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 bonding donor orbital, 1, for S1-O3 with the second lone pair acceptor orbital, 10, for S1 is 37.5 kJ/mol.

The interaction of lone pair donor orbital, 9, for S1 with the second lone pair acceptor orbital, 10, for S1 is 50.7 kJ/mol.

The interaction of lone pair donor orbital, 9, for S1 with the antibonding acceptor orbital, 79, for S1-O3 is 49.9 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for S1 with the antibonding acceptor orbital, 79, for S1-O3 is 64.7 kJ/mol.

The interaction of lone pair donor orbital, 16, for O3 with the second lone pair acceptor orbital, 10, for S1 is 25.6 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O3 with the third lone pair acceptor orbital, 11, for S1 is 298. kJ/mol.

The interaction of the third lone pair donor orbital, 18, for O3 with the second lone pair acceptor orbital, 10, for S1 is 963. kJ/mol.

The interaction of bonding donor orbital, 1, for S1-O3 with the 4th lone pair acceptor orbital, 15, for O2 is 229. kJ/mol.

The interaction of lone pair donor orbital, 9, for S1 with the 4th lone pair acceptor orbital, 15, for O2 is 159. kJ/mol.

The interaction of the second lone pair donor orbital, 10, for S1 with the 4th lone pair acceptor orbital, 15, for O2 is 629. kJ/mol.

The interaction of lone pair donor orbital, 12, for O2 with the second lone pair acceptor orbital, 10, for S1 is 42.3 kJ/mol.

The interaction of lone pair donor orbital, 12, for O2 with the antibonding acceptor orbital, 79, for S1-O3 is 11.7 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the third lone pair acceptor orbital, 11, for S1 is 296. kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O2 with the second lone pair acceptor orbital, 10, for S1 is 1161 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 79, for S1-O3 is 17.6 kJ/mol.

The interaction of 4th lone pair donor orbital, 15, for O2 with the antibonding acceptor orbital, 79, for S1-O3 is 64.4 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O2 with the 4th lone pair acceptor orbital, 15, for O2 is 21.2 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.

21 ----- 5.753
20 ----- 5.301


19 ----- -0.621


18 ----- -2.522


17 -^--- -5.921


16 -^--- -9.060
15 -^-v- -9.134

14 -^-v- -9.473


13 -^-v- -11.83

12 -^-v- -12.39

11 -^-v- -12.51


10 -^-v- -17.09


9 -^-v- -25.42


8 -^-v- -28.12


7 -^-v- -158.6

6 -^-v- -158.8

5 -^-v- -159.0


4 -^-v- -211.6


3 -^-v- -509.1 2 -^-v- -509.1


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 = -548.6224346157 Hartrees

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