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 -
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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 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.
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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.
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
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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 = -2627.0116036833 Hartrees
* Note: The
planar SeO3 is lower in energy.
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