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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 B1-B2 with 1.0000 electrons
2. A bonding orbital for B1-B2 with 1.0000 electrons
3. A bonding orbital for B1-B2 with 1.0000 electrons
6. A lone pair orbital for B1 with 0.9981 electrons
7. A lone pair orbital for B2 with 0.9981 electrons
-With core pairs on: B 1 B 2 -
1. A bonding orbital for B1-B2 with 1.0000 electrons
-With core pairs on: B 1 B 2 -
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11 ----- 2.219
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Total electronic energy = -49.4209829953 Hartrees
This state is the state with highest multiplicity that has the
ground state configuration (5Sigmau
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
B1 charge= 0.000
B2 charge= 0.000
with a dipole moment of 0.00224 Debye
Bond Lengths:
between B1 and B2: distance=1.538 ang___
Bond Orders (Mulliken):
between B1 and B2: order=2.043___
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.
The Lewis structure is built for the up and down electrons,
separately. Note that the up and down structures can be very
different.
Hybridization in the Best Lewis Structure
Down Electrons
__has 50.00% B 1 character in a sp1.65 hybrid
__has 50.00% B 2 character in a sp1.65 hybrid
__has 50.00% B 1 character in a p-pi orbital ( 99.80% p 0.20% d)
__has 50.00% B 2 character in a p-pi orbital ( 99.80% p 0.20% d)
__has 50.00% B 1 character in a p-pi orbital ( 99.80% p 0.20% d)
__has 50.00% B 2 character in a p-pi orbital ( 99.80% p 0.20% d)
__made from a sp0.58 hybrid
__made from a sp0.58 hybrid
Up Electrons
__has 50.00% B 1 character in a sp0.38 hybrid
__has 50.00% B 2 character in a sp0.38 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.
Only the spin up electron orbital energies are given.
10 ----- 1.614
9 ----- -1.617 8 ----- -1.617
7 -^--- -6.049
6 -^--- -6.302 5 -^--- -6.303
4 -^--- -8.009
3 -^-v- -13.56
2 -^-v- -177.2
1 -^-v- -177.2
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.