## SeO42-

 O3 \ O5 - SE1 - O2 / O4
The ion charge is -2.

## Atomic Charges and Dipole Moment

SE1 charge= 0.655
O2 charge=-0.663
O3 charge=-0.663
O4 charge=-0.663
O5 charge=-0.664
with a dipole moment of 0.00332 Debye

## Bond Lengths:

between SE1 and O2: distance=1.726 ang___ between SE1 and O3: distance=1.726 ang___
between SE1 and O4: distance=1.726 ang___ between SE1 and O5: distance=1.726 ang___

## Bond Angles:

for O3-SE1-O2: angle=109.5 deg___ for O4-SE1-O2: angle=109.3 deg___
for O5-SE1-O2: angle=109.4 deg___

## Bond Orders (Mulliken):

between SE1 and O2: order=1.249___ between SE1 and O3: order=1.248___
between SE1 and O4: order=1.248___ between SE1 and O5: order=1.248___

## 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 1.9676 electrons
__has 34.22% Se 1 character in a sp2.95 hybrid
__has 65.78% O 2 character in a s0.49 p3 hybrid

2. A bonding orbital for Se1-O3 with 1.9675 electrons
__has 34.24% Se 1 character in a sp2.95 hybrid
__has 65.76% O 3 character in a s0.49 p3 hybrid

3. A bonding orbital for Se1-O4 with 1.9675 electrons
__has 34.25% Se 1 character in a sp2.95 hybrid
__has 65.75% O 4 character in a s0.49 p3 hybrid

4. A bonding orbital for Se1-O5 with 1.9674 electrons
__has 34.26% Se 1 character in a sp2.95 hybrid
__has 65.74% O 5 character in a s0.49 p3 hybrid

23. A lone pair orbital for O2 with 1.9861 electrons
__made from a sp0.16 hybrid

24. A lone pair orbital for O2 with 1.9370 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

25. A lone pair orbital for O2 with 1.9367 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

26. A lone pair orbital for O3 with 1.9861 electrons
__made from a sp0.16 hybrid

27. A lone pair orbital for O3 with 1.9371 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

28. A lone pair orbital for O3 with 1.9368 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

29. A lone pair orbital for O4 with 1.9861 electrons
__made from a sp0.16 hybrid

30. A lone pair orbital for O4 with 1.9371 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

31. A lone pair orbital for O4 with 1.9368 electrons
__made from a p-pi orbital ( 99.89% p 0.10% d)

32. A lone pair orbital for O5 with 1.9860 electrons
__made from a sp0.16 hybrid

33. A lone pair orbital for O5 with 1.9371 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

34. A lone pair orbital for O5 with 1.9367 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

107. A antibonding orbital for Se1-O2 with 0.1425 electrons
__has 65.78% Se 1 character in a sp2.95 hybrid
__has 34.22% O 2 character in a s0.49 p3 hybrid

108. A antibonding orbital for Se1-O3 with 0.1426 electrons
__has 65.76% Se 1 character in a sp2.95 hybrid
__has 34.24% O 3 character in a s0.49 p3 hybrid

109. A antibonding orbital for Se1-O4 with 0.1426 electrons
__has 65.75% Se 1 character in a sp2.95 hybrid
__has 34.25% O 4 character in a s0.49 p3 hybrid

110. A antibonding orbital for Se1-O5 with 0.1427 electrons
__has 65.74% Se 1 character in a sp2.95 hybrid
__has 34.26% O 5 character in a s0.49 p3 hybrid

-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 O 5 -

#### 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 Se1-O2 with the antibonding acceptor orbital, 108, for Se1-O3 is 30.6 kJ/mol.

The interaction of bonding donor orbital, 1, for Se1-O2 with the antibonding acceptor orbital, 109, for Se1-O4 is 30.6 kJ/mol.

The interaction of bonding donor orbital, 1, for Se1-O2 with the antibonding acceptor orbital, 110, for Se1-O5 is 30.6 kJ/mol.

The interaction of bonding donor orbital, 2, for Se1-O3 with the antibonding acceptor orbital, 107, for Se1-O2 is 30.6 kJ/mol.

The interaction of bonding donor orbital, 2, for Se1-O3 with the antibonding acceptor orbital, 109, for Se1-O4 is 30.6 kJ/mol.

The interaction of bonding donor orbital, 2, for Se1-O3 with the antibonding acceptor orbital, 110, for Se1-O5 is 30.6 kJ/mol.

The interaction of bonding donor orbital, 3, for Se1-O4 with the antibonding acceptor orbital, 107, for Se1-O2 is 30.6 kJ/mol.

The interaction of bonding donor orbital, 3, for Se1-O4 with the antibonding acceptor orbital, 108, for Se1-O3 is 30.6 kJ/mol.

The interaction of bonding donor orbital, 3, for Se1-O4 with the antibonding acceptor orbital, 110, for Se1-O5 is 30.7 kJ/mol.

The interaction of bonding donor orbital, 4, for Se1-O5 with the antibonding acceptor orbital, 107, for Se1-O2 is 30.7 kJ/mol.

The interaction of bonding donor orbital, 4, for Se1-O5 with the antibonding acceptor orbital, 108, for Se1-O3 is 30.7 kJ/mol.

The interaction of bonding donor orbital, 4, for Se1-O5 with the antibonding acceptor orbital, 109, for Se1-O4 is 30.7 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O2 with the antibonding acceptor orbital, 109, for Se1-O4 is 43.7 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O2 with the antibonding acceptor orbital, 110, for Se1-O5 is 52.4 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O2 with the antibonding acceptor orbital, 108, for Se1-O3 is 64.1 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O2 with the antibonding acceptor orbital, 109, for Se1-O4 is 20.6 kJ/mol.

The interaction of the second lone pair donor orbital, 27, for O3 with the antibonding acceptor orbital, 109, for Se1-O4 is 52.3 kJ/mol.

The interaction of the second lone pair donor orbital, 27, for O3 with the antibonding acceptor orbital, 110, for Se1-O5 is 43.6 kJ/mol.

The interaction of the third lone pair donor orbital, 28, for O3 with the antibonding acceptor orbital, 107, for Se1-O2 is 64.0 kJ/mol.

The interaction of the third lone pair donor orbital, 28, for O3 with the antibonding acceptor orbital, 110, for Se1-O5 is 20.6 kJ/mol.

The interaction of the second lone pair donor orbital, 30, for O4 with the antibonding acceptor orbital, 107, for Se1-O2 is 44.8 kJ/mol.

The interaction of the second lone pair donor orbital, 30, for O4 with the antibonding acceptor orbital, 108, for Se1-O3 is 51.1 kJ/mol.

The interaction of the third lone pair donor orbital, 31, for O4 with the antibonding acceptor orbital, 110, for Se1-O5 is 64.2 kJ/mol.

The interaction of the second lone pair donor orbital, 33, for O5 with the antibonding acceptor orbital, 107, for Se1-O2 is 52.8 kJ/mol.

The interaction of the second lone pair donor orbital, 33, for O5 with the antibonding acceptor orbital, 108, for Se1-O3 is 43.0 kJ/mol.

The interaction of the third lone pair donor orbital, 34, for O5 with the antibonding acceptor orbital, 108, for Se1-O3 is 21.2 kJ/mol.

The interaction of the third lone pair donor orbital, 34, for O5 with the antibonding acceptor orbital, 109, for Se1-O4 is 63.9 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.

38 ----- 11.31 37 ----- 11.30 36 ----- 11.28

35 ----- 8.375

34 -^-v- 4.441 33 -^-v- 4.438 32 -^-v- 4.436

31 -^-v- 3.295 30 -^-v- 3.290 29 -^-v- 3.289
28 -^-v- 3.209 27 -^-v- 3.204

26 -^-v- -0.097 25 -^-v- -0.104 24 -^-v- -0.107

23 -^-v- -4.248

22 -^-v- -11.86 21 -^-v- -11.86
20 -^-v- -11.87

19 -^-v- -15.06

18 -^-v- -47.79 17 -^-v- -47.79
16 -^-v- -47.84 15 -^-v- -47.85 14 -^-v- -47.85

13 -^-v- -144.7 12 -^-v- -144.7
11 -^-v- -144.7

10 -^-v- -198.9

9 -^-v- -495.3 8 -^-v- -495.3 7 -^-v- -495.3 6 -^-v- -495.3

5 -^-v- -1397.
4 -^-v- -1397. 3 -^-v- -1397.

2 -^-v- -1554.

1 -^-v- -12275

## 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 = -2702.2890728858 Hartrees

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