BCl3

Cl3
\
B1 - Cl2
/
Cl4
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

B1 charge= 0.215
CL2 charge=-0.072
CL3 charge=-0.071
CL4 charge=-0.071
with a dipole moment of 0.01094 Debye

Bond Lengths:

between B1 and CL2: distance=1.763 ang___ between B1 and CL3: distance=1.762 ang___
between B1 and CL4: distance=1.762 ang___ between CL2 and CL3: distance=3.053 ang___
between CL2 and CL4: distance=3.053 ang___ between CL3 and CL4: distance=3.053 ang___

Bond Angles:

for CL3-B1-CL2: angle=119.9 deg___ for CL4-B1-CL2: angle=119.9 deg___

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Bond Orders (Mulliken):

between B1 and CL2: order=1.187___ between B1 and CL3: order=1.187___
between B1 and CL4: order=1.187___ between CL2 and CL3: order=-0.071___
between CL2 and CL4: order=-0.071___ between CL3 and CL4: order=-0.071___

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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 B1-Cl2 with 1.9954 electrons
__has 33.34% B 1 character in a sp1.99 hybrid
__has 66.66% Cl 2 character in a sp2.96 hybrid

2. A bonding orbital for B1-Cl3 with 1.9954 electrons
__has 33.34% B 1 character in a sp1.99 hybrid
__has 66.66% Cl 3 character in a sp2.95 hybrid

3. A bonding orbital for B1-Cl4 with 1.9995 electrons
__has 7.40% B 1 character in a p-pi orbital ( 98.69% p 1.31% d)
__has 92.60% Cl 4 character in a p-pi orbital ( 99.87% p 0.13% d)

4. A bonding orbital for B1-Cl4 with 1.9954 electrons
__has 33.34% B 1 character in a sp1.99 hybrid
__has 66.66% Cl 4 character in a sp2.95 hybrid

21. A lone pair orbital for Cl2 with 1.9830 electrons
__made from a sp0.33 hybrid

22. A lone pair orbital for Cl2 with 1.9472 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

23. A lone pair orbital for Cl2 with 1.8702 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)

24. A lone pair orbital for Cl3 with 1.9829 electrons
__made from a sp0.33 hybrid

25. A lone pair orbital for Cl3 with 1.9470 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

26. A lone pair orbital for Cl3 with 1.8700 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)

27. A lone pair orbital for Cl4 with 1.9829 electrons
__made from a sp0.33 hybrid

28. A lone pair orbital for Cl4 with 1.9470 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

116. A antibonding orbital for B1-Cl4 with 0.2476 electrons
__has 92.60% B 1 character in a p-pi orbital ( 98.69% p 1.31% d)
__has 7.40% Cl 4 character in a p-pi orbital ( 99.87% p 0.13% d)

-With core pairs on: B 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 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 lone pair donor orbital, 22, for Cl2 with the antibonding acceptor orbital, 115, for B1-Cl3 is 53.5 kJ/mol.

The interaction of the second lone pair donor orbital, 22, for Cl2 with the second antibonding acceptor orbital, 117, for B1-Cl4 is 53.5 kJ/mol.

The interaction of the third lone pair donor orbital, 23, for Cl2 with the antibonding acceptor orbital, 116, for B1-Cl4 is 201. kJ/mol.

The interaction of the second lone pair donor orbital, 25, for Cl3 with the antibonding acceptor orbital, 114, for B1-Cl2 is 53.7 kJ/mol.

The interaction of the second lone pair donor orbital, 25, for Cl3 with the second antibonding acceptor orbital, 117, for B1-Cl4 is 53.7 kJ/mol.

The interaction of the third lone pair donor orbital, 26, for Cl3 with the antibonding acceptor orbital, 116, for B1-Cl4 is 202. kJ/mol.

The interaction of the second lone pair donor orbital, 28, for Cl4 with the antibonding acceptor orbital, 114, for B1-Cl2 is 53.8 kJ/mol.

The interaction of the second lone pair donor orbital, 28, for Cl4 with the antibonding acceptor orbital, 115, for B1-Cl3 is 53.7 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.

32 ----- 1.363 31 ----- 1.358


30 ----- -0.361


29 ----- -2.953


28 -^-v- -7.852

27 -^-v- -8.635 26 -^-v- -8.638

25 -^-v- -8.744 24 -^-v- -8.744


23 -^-v- -10.26


22 -^-v- -11.48 21 -^-v- -11.48


20 -^-v- -13.27


19 -^-v- -21.17 18 -^-v- -21.17


17 -^-v- -22.38


16 -^-v- -179.1


15 -^-v- -190.9 14 -^-v- -190.9 13 -^-v- -190.9
12 -^-v- -191.0 11 -^-v- -191.0 10 -^-v- -191.0

9 -^-v- -191.2 8 -^-v- -191.2 7 -^-v- -191.2


6 -^-v- -249.3 5 -^-v- -249.3 4 -^-v- -249.3


3 -^-v- -2730. 2 -^-v- -2730. 1 -^-v- -2730.

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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 = -1405.7037730942 Hartrees

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