|
Tell me about the atomic charges, dipole moment,
bond lengths,
angles,
bond orders,
Top of page.
1. A bonding orbital for O1-O2 with 2.0000 electrons
4. A lone pair orbital for O1 with 1.9987 electrons
5. A lone pair orbital for O1 with 1.9943 electrons
6. A lone pair orbital for O1 with 1.9943 electrons
7. A lone pair orbital for O2 with 1.9987 electrons
8. A lone pair orbital for O2 with 1.9943 electrons
9. A lone pair orbital for O2 with 1.9943 electrons
-With core pairs on: O 1 O 2 -
Top of page.
13 ----- 23.15 12 ----- 23.15
Top of page.
Total electronic energy = -150.1156609692 Hartrees
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
O1 charge=-0.999
O2 charge=-1.000
with a dipole moment of 0 Debye
Bond Lengths:
between O1 and O2: distance=1.664 ang___
Bond Orders (Mulliken):
between O1 and O2: order=0.569___
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 50.00% O 1 character in a s0.31 p3 hybrid
__has 50.00% O 2 character in a s0.31 p3 hybrid
__made from a sp0.08 hybrid
__made from a p-pi orbital (100.00% p)
__made from a p-pi orbital (100.00% p)
__made from a sp0.08 hybrid
__made from a p-pi orbital (100.00% p)
__made from a p-pi orbital (100.00% p)
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.
11 ----- 20.78
10 ----- 13.43
9 -^-v- 11.17 8 -^-v- 11.17
7 -^-v- 8.628 6 -^-v- 8.628
5 -^-v- 7.006
4 -^-v- -2.557
3 -^-v- -6.525
2 -^-v- -489.7 1 -^-v- -489.7
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.