## SeO3, selenium trioxide

 O3 \\ SE1 = 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

SE1 charge= 0.876
O2 charge=-0.292
O3 charge=-0.292
O4 charge=-0.292
with a dipole moment of 0.01519 Debye

## Bond Lengths:

between SE1 and O2: distance=1.651 ang___ between SE1 and O3: distance=1.649 ang___
between SE1 and O4: distance=1.651 ang___ between O2 and O3: distance=2.859 ang___
between O2 and O4: distance=2.865 ang___ between O3 and O4: distance=2.852 ang___

## Bond Angles:

for O3-SE1-O2: angle=120.0 deg___ for O4-SE1-O2: angle=120.3 deg___

## Bond Orders (Mulliken):

between SE1 and O2: order=1.576___ between SE1 and O3: order=1.582___
between SE1 and O4: order=1.577___ between O2 and O3: order=0.118___
between O2 and O4: order=0.117___ between O3 and O4: order=0.118___

## 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 Se1-O2 with 1.9573 electrons
__has 38.62% Se 1 character in a sp1.97 hybrid
__has 61.38% O 2 character in a s0.39 p3 hybrid

2. A bonding orbital for Se1-O3 with 1.9580 electrons
__has 38.40% Se 1 character in a sp1.97 hybrid
__has 61.60% O 3 character in a s0.40 p3 hybrid

3. A bonding orbital for Se1-O3 with 1.9989 electrons
__has 16.57% Se 1 character in a p3 d0.12 hybrid
__has 83.43% O 3 character in a p-pi orbital ( 99.73% p 0.26% d)

4. A bonding orbital for Se1-O4 with 1.9575 electrons
__has 38.58% Se 1 character in a sp1.97 hybrid
__has 61.42% O 4 character in a s0.40 p3 hybrid

22. A lone pair orbital for O2 with 1.9806 electrons

23. A lone pair orbital for O2 with 1.9253 electrons
__made from a p-pi orbital ( 99.79% p 0.21% d)

24. A lone pair orbital for O2 with 1.7431 electrons
__made from a p-pi orbital ( 99.74% p 0.26% d)

25. A lone pair orbital for O3 with 1.9807 electrons

26. A lone pair orbital for O3 with 1.9254 electrons
__made from a p-pi orbital ( 99.78% p 0.21% d)

27. A lone pair orbital for O4 with 1.9806 electrons

28. A lone pair orbital for O4 with 1.9257 electrons
__made from a p-pi orbital ( 99.78% p 0.21% d)

29. A lone pair orbital for O4 with 1.7423 electrons
__made from a p-pi orbital ( 99.74% p 0.26% d)

88. A antibonding orbital for Se1-O2 with 0.1160 electrons
__has 61.38% Se 1 character in a sp1.97 hybrid
__has 38.62% O 2 character in a s0.39 p3 hybrid

89. A antibonding orbital for Se1-O3 with 0.1156 electrons
__has 61.60% Se 1 character in a sp1.97 hybrid
__has 38.40% O 3 character in a s0.40 p3 hybrid

90. A antibonding orbital for Se1-O3 with 0.4382 electrons
__has 83.43% Se 1 character in a p3 d0.12 hybrid
__has 16.57% O 3 character in a p-pi orbital ( 99.73% p 0.26% d)

91. A antibonding orbital for Se1-O4 with 0.1158 electrons
__has 61.42% Se 1 character in a sp1.97 hybrid
__has 38.58% O 4 character in a s0.40 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 -

#### 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, 89, for Se1-O3 is 55.3 kJ/mol.

The interaction of bonding donor orbital, 1, for Se1-O2 with the antibonding acceptor orbital, 91, for Se1-O4 is 55.3 kJ/mol.

The interaction of bonding donor orbital, 2, for Se1-O3 with the antibonding acceptor orbital, 88, for Se1-O2 is 54.3 kJ/mol.

The interaction of bonding donor orbital, 2, for Se1-O3 with the antibonding acceptor orbital, 91, for Se1-O4 is 54.2 kJ/mol.

The interaction of bonding donor orbital, 4, for Se1-O4 with the antibonding acceptor orbital, 88, for Se1-O2 is 54.9 kJ/mol.

The interaction of bonding donor orbital, 4, for Se1-O4 with the antibonding acceptor orbital, 89, for Se1-O3 is 54.8 kJ/mol.

The interaction of the second lone pair donor orbital, 23, for O2 with the antibonding acceptor orbital, 89, for Se1-O3 is 61.5 kJ/mol.

The interaction of the second lone pair donor orbital, 23, for O2 with the antibonding acceptor orbital, 91, for Se1-O4 is 61.6 kJ/mol.

The interaction of the third lone pair donor orbital, 24, for O2 with the second antibonding acceptor orbital, 90, for Se1-O3 is 338. kJ/mol.

The interaction of the second lone pair donor orbital, 26, for O3 with the antibonding acceptor orbital, 88, for Se1-O2 is 62.0 kJ/mol.

The interaction of the second lone pair donor orbital, 26, for O3 with the antibonding acceptor orbital, 91, for Se1-O4 is 61.7 kJ/mol.

The interaction of the second lone pair donor orbital, 28, for O4 with the antibonding acceptor orbital, 88, for Se1-O2 is 61.6 kJ/mol.

The interaction of the second lone pair donor orbital, 28, for O4 with the antibonding acceptor orbital, 89, for Se1-O3 is 61.2 kJ/mol.

The interaction of the third lone pair donor orbital, 29, for O4 with the second antibonding acceptor orbital, 90, for Se1-O3 is 339. 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.

33 ----- 0.196

32 ----- 0.137

31 ----- -5.260

30 ----- -5.562

29 -^-v- -8.464

28 -^-v- -9.371 27 -^-v- -9.379

26 -^-v- -9.550 25 -^-v- -9.559

24 -^-v- -12.50

23 -^-v- -12.75 22 -^-v- -12.76

21 -^-v- -16.87

20 -^-v- -25.59 19 -^-v- -25.60

18 -^-v- -28.26

17 -^-v- -60.48 16 -^-v- -60.48
15 -^-v- -60.52 14 -^-v- -60.52
13 -^-v- -60.54

12 -^-v- -157.3 11 -^-v- -157.3
10 -^-v- -157.4

9 -^-v- -211.5

8 -^-v- -509.0 7 -^-v- -509.0
6 -^-v- -509.0

5 -^-v- -1410. 4 -^-v- -1410.
3 -^-v- -1410.

2 -^-v- -1567.

1 -^-v- -12287

## 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 = -2627.0246529887 Hartrees