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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 O1-B2 with 2.0000 electrons
2. A bonding orbital for O1-B2 with 2.0000 electrons
3. A bonding orbital for O1-B2 with 2.0000 electrons
6. A lone pair orbital for O1 with 1.9864 electrons
7. A lone pair orbital for B2 with 1.9989 electrons
-With core pairs on: O 1 B 2 -
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11 ----- 8.931
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Total electronic energy = -100.1439739118 Hartrees
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
O1 charge=-0.287
B2 charge=-0.712
with a dipole moment of 2.30468 Debye
Bond Lengths:
between O1 and B2: distance=1.257 ang___
Bond Orders (Mulliken):
between O1 and B2: order=1.478___
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 82.85% O 1 character in a sp0.73 hybrid
__has 17.15% B 2 character in a sp2.89 hybrid
__has 88.34% O 1 character in a p-pi orbital ( 99.88% p 0.12% d)
__has 11.66% B 2 character in a p-pi orbital ( 98.60% p 1.40% d)
__has 88.34% O 1 character in a p-pi orbital ( 99.88% p 0.12% d)
__has 11.66% B 2 character in a p-pi orbital ( 98.60% p 1.40% d)
__made from a sp1.35 hybrid
__made from a sp0.28 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.
10 ----- 6.815
9 ----- 5.471 8 ----- 5.471
7 -^-v- 1.218
6 -^-v- -1.554 5 -^-v- -1.555
4 -^-v- -3.253
3 -^-v- -16.78
2 -^-v- -168.0
1 -^-v- -499.2
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.