SeO3 pyrimidal, (see note*)

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= 0.666
O2 charge=-0.324
O3 charge=-0.171
O4 charge=-0.170
with a dipole moment of 2.95432 Debye

Bond Lengths:

between SE1 and O2: distance=1.640 ang___ between SE1 and O3: distance=1.876 ang___
between SE1 and O4: distance=1.876 ang___ between O2 and O3: distance=2.911 ang___
between O2 and O4: distance=2.900 ang___ between O3 and O4: distance=1.534 ang___

Bond Angles:

for O3-SE1-O2: angle=111.5 deg___ for O4-SE1-O2: angle=110.9 deg___

Top of page.

Bond Orders (Mulliken):

between SE1 and O2: order=1.734___ between SE1 and O3: order=0.864___
between SE1 and O4: order=0.864___ between O2 and O3: order=0.069___
between O2 and O4: order=0.070___ between O3 and O4: order=0.932___

Top of page.

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 1.9899 electrons
__has 33.04% Se 1 character in a s0.58 p3 hybrid
__has 66.96% O 2 character in a s0.62 p3 hybrid

2. A bonding orbital for Se1-O2 with 1.9057 electrons
__has 8.66% Se 1 character in a p3 d3.54 hybrid
__has 91.34% O 2 character in a p3 hybrid

3. A bonding orbital for Se1-O3 with 1.9000 electrons
__has 22.01% Se 1 character in a s0.20 p3 d0.99 hybrid
__has 77.99% O 3 character in a s0.25 p3 hybrid

4. A bonding orbital for Se1-O4 with 1.9012 electrons
__has 22.09% Se 1 character in a s0.20 p3 d0.96 hybrid
__has 77.91% O 4 character in a s0.25 p3 hybrid

5. A bonding orbital for O3-O4 with 1.9924 electrons
__has 50.01% O 3 character in a s0.20 p3 hybrid
__has 49.99% O 4 character in a s0.20 p3 hybrid

23. A lone pair orbital for Se1 with 1.9978 electrons
__made from a sp0.31 hybrid

24. A lone pair orbital for O2 with 1.9973 electrons
__made from a sp0.23 hybrid

25. A lone pair orbital for O2 with 1.8891 electrons
__made from a s0.06 p3 hybrid

26. A lone pair orbital for O3 with 1.9961 electrons
__made from a sp0.16 hybrid

27. A lone pair orbital for O3 with 1.9816 electrons
__made from a p3 hybrid

28. A lone pair orbital for O4 with 1.9961 electrons
__made from a sp0.16 hybrid

29. A lone pair orbital for O4 with 1.9818 electrons
__made from a p3 hybrid

88. A antibonding orbital for Se1-O2 with 0.1746 electrons
__has 91.34% Se 1 character in a p3 d3.54 hybrid
__has 8.66% O 2 character in a p3 hybrid

89. A antibonding orbital for Se1-O3 with 0.1014 electrons
__has 77.99% Se 1 character in a s0.20 p3 d0.99 hybrid
__has 22.01% O 3 character in a s0.25 p3 hybrid

90. A antibonding orbital for Se1-O4 with 0.1013 electrons
__has 77.91% Se 1 character in a s0.20 p3 d0.96 hybrid
__has 22.09% O 4 character in a s0.25 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 -

Top of page.

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 bonding donor orbital, 2, for Se1-O2 with the second antibonding acceptor orbital, 88, for Se1-O2 is 23.5 kJ/mol.

The interaction of the second bonding donor orbital, 2, for Se1-O2 with the antibonding acceptor orbital, 89, for Se1-O3 is 132. kJ/mol.

The interaction of the second bonding donor orbital, 2, for Se1-O2 with the antibonding acceptor orbital, 90, for Se1-O4 is 132. kJ/mol.

The interaction of bonding donor orbital, 3, for Se1-O3 with the second antibonding acceptor orbital, 88, for Se1-O2 is 238. kJ/mol.

The interaction of bonding donor orbital, 3, for Se1-O3 with the antibonding acceptor orbital, 90, for Se1-O4 is 54.9 kJ/mol.

The interaction of bonding donor orbital, 4, for Se1-O4 with the second antibonding acceptor orbital, 88, for Se1-O2 is 237. 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, 25, for O2 with the antibonding acceptor orbital, 89, for Se1-O3 is 63.2 kJ/mol.

The interaction of the second lone pair donor orbital, 25, for O2 with the antibonding acceptor orbital, 90, for Se1-O4 is 64.9 kJ/mol.

The interaction of the second lone pair donor orbital, 27, for O3 with the antibonding acceptor orbital, 87, for Se1-O2 is 25.4 kJ/mol.

The interaction of the second lone pair donor orbital, 29, for O4 with the antibonding acceptor orbital, 87, for Se1-O2 is 25.0 kJ/mol.

The interaction of antibonding donor orbital, 89, for Se1-O3 with the second antibonding acceptor orbital, 88, for Se1-O2 is 374. kJ/mol.

The interaction of antibonding donor orbital, 90, for Se1-O4 with the second antibonding acceptor orbital, 88, for Se1-O2 is 364. kJ/mol.

Top of page.

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 ----- -1.513


32 ----- -2.627

31 ----- -3.264


30 ----- -4.609


29 -^-v- -6.782


28 -^-v- -8.359
27 -^-v- -8.401


26 -^-v- -9.514


25 -^-v- -11.07

24 -^-v- -11.66

23 -^-v- -11.95

22 -^-v- -12.58


21 -^-v- -17.83


20 -^-v- -21.50


19 -^-v- -25.73


18 -^-v- -28.74


17 -^-v- -58.94 16 -^-v- -58.94

15 -^-v- -59.08
14 -^-v- -59.11
13 -^-v- -59.12


12 -^-v- -155.8

11 -^-v- -155.9

10 -^-v- -156.0


9 -^-v- -210.1


8 -^-v- -508.0


7 -^-v- -509.3 6 -^-v- -509.3


5 -^-v- -1408.
4 -^-v- -1408.
3 -^-v- -1408.


2 -^-v- -1565.


1 -^-v- -12286

Top of page.

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 = -2627.0116036833 Hartrees

* Note: The planar SeO3 is lower in energy.

Top of page.

-> Return to Molecular Structure Page. -> Return to Chemistry Home Page