## SeO32-, selenite

 O3 \ SE1 - O2 / O4
The ion charge is -2.

## Atomic Charges and Dipole Moment

SE1 charge= 0.047
O2 charge=-0.681
O3 charge=-0.681
O4 charge=-0.683
with a dipole moment of 3.66568 Debye

## Bond Lengths:

between SE1 and O2: distance=1.774 ang___ between SE1 and O3: distance=1.775 ang___
between SE1 and O4: distance=1.775 ang___

## Bond Angles:

for O3-SE1-O2: angle=107.0 deg___ for O4-SE1-O2: angle=107.3 deg___

## Bond Orders (Mulliken):

between SE1 and O2: order=1.144___ between SE1 and O3: order=1.143___
between SE1 and O4: order=1.142___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for Se1-O2 with 1.9868 electrons
__has 32.60% Se 1 character in a s0.54 p3 hybrid
__has 67.40% O 2 character in a s0.51 p3 hybrid

2. A bonding orbital for Se1-O3 with 1.9867 electrons
__has 32.63% Se 1 character in a s0.54 p3 hybrid
__has 67.37% O 3 character in a s0.51 p3 hybrid

3. A bonding orbital for Se1-O4 with 1.9867 electrons
__has 32.62% Se 1 character in a s0.54 p3 hybrid
__has 67.38% O 4 character in a s0.51 p3 hybrid

21. A lone pair orbital for Se1 with 1.9953 electrons

22. A lone pair orbital for O2 with 1.9960 electrons

23. A lone pair orbital for O2 with 1.9527 electrons
__made from a s0.07 p3 hybrid

24. A lone pair orbital for O2 with 1.9359 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

25. A lone pair orbital for O3 with 1.9960 electrons

26. A lone pair orbital for O3 with 1.9528 electrons
__made from a s0.07 p3 hybrid

27. A lone pair orbital for O3 with 1.9360 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

28. A lone pair orbital for O4 with 1.9960 electrons

29. A lone pair orbital for O4 with 1.9530 electrons
__made from a s0.08 p3 hybrid

30. A lone pair orbital for O4 with 1.9358 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

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

#### 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, 23, for O2 with the antibonding acceptor orbital, 90, for Se1-O3 is 25.2 kJ/mol.

The interaction of the second lone pair donor orbital, 23, for O2 with the antibonding acceptor orbital, 91, for Se1-O4 is 24.4 kJ/mol.

The interaction of the third lone pair donor orbital, 24, for O2 with the antibonding acceptor orbital, 90, for Se1-O3 is 43.1 kJ/mol.

The interaction of the third lone pair donor orbital, 24, for O2 with the antibonding acceptor orbital, 91, for Se1-O4 is 44.1 kJ/mol.

The interaction of the second lone pair donor orbital, 26, for O3 with the antibonding acceptor orbital, 89, for Se1-O2 is 25.2 kJ/mol.

The interaction of the second lone pair donor orbital, 26, for O3 with the antibonding acceptor orbital, 91, for Se1-O4 is 24.2 kJ/mol.

The interaction of the third lone pair donor orbital, 27, for O3 with the antibonding acceptor orbital, 89, for Se1-O2 is 42.8 kJ/mol.

The interaction of the third lone pair donor orbital, 27, for O3 with the antibonding acceptor orbital, 91, for Se1-O4 is 44.2 kJ/mol.

The interaction of the second lone pair donor orbital, 29, for O4 with the antibonding acceptor orbital, 89, for Se1-O2 is 24.8 kJ/mol.

The interaction of the second lone pair donor orbital, 29, for O4 with the antibonding acceptor orbital, 90, for Se1-O3 is 24.6 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for O4 with the antibonding acceptor orbital, 89, for Se1-O2 is 43.4 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for O4 with the antibonding acceptor orbital, 90, for Se1-O3 is 43.8 kJ/mol.

## 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.

34 ----- 14.60

33 ----- 10.69 32 ----- 10.67
31 ----- 10.51

30 -^-v- 5.905
29 -^-v- 5.628
28 -^-v- 5.090 27 -^-v- 5.085

26 -^-v- 4.533 25 -^-v- 4.528

24 -^-v- 1.932

23 -^-v- 1.529 22 -^-v- 1.524

21 -^-v- -3.615

20 -^-v- -10.27 19 -^-v- -10.27

18 -^-v- -12.60

17 -^-v- -45.40
16 -^-v- -45.45 15 -^-v- -45.45

14 -^-v- -45.59 13 -^-v- -45.59

12 -^-v- -142.2

11 -^-v- -142.4 10 -^-v- -142.4

9 -^-v- -196.5

8 -^-v- -493.9 7 -^-v- -493.9
6 -^-v- -494.0

5 -^-v- -1395. 4 -^-v- -1395. 3 -^-v- -1395.

2 -^-v- -1552.

1 -^-v- -12273

## 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 = -2627.0323602232 Hartrees