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Tell me about the atomic charges, dipole moment,
bond lengths,
angles,
bond orders,
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1. A bonding orbital for Se1-O2 with 2.0000 electrons
2. A bonding orbital for Se1-O2 with 2.0000 electrons
3. A bonding orbital for Se1-O2 with 2.0000 electrons
19. A lone pair orbital for Se1 with 1.9994 electrons
20. A lone pair orbital for Se1 with 1.9987 electrons
21. A lone pair orbital for Se1 with 1.9976 electrons
22. A lone pair orbital for Se1 with 1.9697 electrons
-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 -
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26 ----- 16.42 25 ----- 16.41 24 ----- 16.34
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Total electronic energy = -2476.4565564306 Hartrees
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
SE1 charge=-1.199
O2 charge=-0.801
with a dipole moment of 3.96216 Debye
Bond Lengths:
between SE1 and O2: distance=1.959 ang___
Bond Orders (Mulliken):
between SE1 and O2: order=-1.284___
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
__has 92.96% Se 1 character in a sp0.82 d0.05 hybrid
__has 7.04% O 2 character in a s0.96 p3 hybrid
__has 92.11% Se 1 character in a p-pi orbital ( 99.71% p 0.29% d)
__has 7.89% O 2 character in a p-pi orbital (100.00% p)
__has 91.88% Se 1 character in a p-pi orbital ( 99.99% p)
__has 8.12% O 2 character in a p-pi orbital (100.00% p)
__made from a p-pi orbital ( 93.94% p 6.06% d)
__made from a p3 d0.40 hybrid
__made from a sp0.18 hybrid
__made from a s0.20 p3 d0.53 hybrid
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.
23 ----- 10.29
22 -^-v- 8.598 21 -^-v- 8.597
20 -^-v- 6.204 19 -^-v- 6.202
18 -^-v- 4.982
17 -^-v- -2.203
16 -^-v- -7.539
15 -^-v- -41.09 14 -^-v- -41.09
13 -^-v- -41.30 12 -^-v- -41.31
11 -^-v- -41.39
10 -^-v- -138.0 9 -^-v- -138.0
8 -^-v- -138.3
7 -^-v- -192.3
6 -^-v- -491.5
5 -^-v- -1391. 4 -^-v- -1391.
3 -^-v- -1391.
2 -^-v- -1548.
1 -^-v- -12268
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.