## BCl

 B1 - Cl2
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=-0.146
CL2 charge= 0.146
with a dipole moment of 1.44752 Debye

## Bond Lengths:

between B1 and CL2: distance=1.747 ang___

## Bond Orders (Mulliken):

between B1 and CL2: order=0.928___

## 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

1. A bonding orbital for B1-Cl2 with 2.0000 electrons
__has 21.57% B 1 character in a s0.58 p3 hybrid
__has 78.43% Cl 2 character in a sp2.88 hybrid

2. A bonding orbital for B1-Cl2 with 2.0000 electrons
__has 5.01% B 1 character in a p-pi orbital ( 97.83% p 2.17% d)
__has 94.99% Cl 2 character in a p-pi orbital ( 99.86% p 0.14% d)

3. A bonding orbital for B1-Cl2 with 2.0000 electrons
__has 5.01% B 1 character in a p-pi orbital ( 97.83% p 2.17% d)
__has 94.99% Cl 2 character in a p-pi orbital ( 99.86% p 0.14% d)

10. A lone pair orbital for B1 with 1.9991 electrons

11. A lone pair orbital for Cl2 with 1.9942 electrons

-With core pairs on: B 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 -

## 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.

15 ----- 2.671

14 ----- 0.877

13 ----- -3.126 12 ----- -3.127

11 -^-v- -6.372

10 -^-v- -9.716 9 -^-v- -9.717

8 -^-v- -12.74

7 -^-v- -22.13

6 -^-v- -178.2

5 -^-v- -191.6 4 -^-v- -191.6
3 -^-v- -191.7

2 -^-v- -250.0

1 -^-v- -2731.

## 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 = -485.0248989914 Hartrees