BN, boron nitride

B1 E N2
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= 0.482
N2 charge=-0.482
with a dipole moment of 2.92627 Debye

Bond Lengths:

between B1 and N2: distance=1.281 ang___

Bond Orders (Mulliken):

between B1 and N2: order=2.999___

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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.

Hybridization in the Best Lewis Structure

1. A bonding orbital for B1-N2 with 1.9698 electrons
__has 13.47% B 1 character in a s0.43 p3 hybrid
__has 86.53% N 2 character in a s orbital

2. A bonding orbital for B1-N2 with 1.9484 electrons
__has 28.01% B 1 character in a sp0.18 hybrid
__has 71.99% N 2 character in a p3 hybrid

3. A bonding orbital for B1-N2 with 2.0000 electrons
__has 28.82% B 1 character in a p-pi orbital ( 99.58% p 0.42% d)
__has 71.18% N 2 character in a p-pi orbital ( 99.76% p 0.24% d)

4. A bonding orbital for B1-N2 with 2.0000 electrons
__has 28.82% B 1 character in a p-pi orbital ( 99.58% p 0.42% d)
__has 71.18% N 2 character in a p-pi orbital ( 99.76% p 0.24% d)

-With core pairs on: B 1 N 2 -

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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.

10 ----- 1.812


9 ----- -1.098 8 ----- -1.098


7 ----- -7.464

6 -^-v- -7.601 5 -^-v- -7.602


4 -^-v- -9.385


3 -^-v- -19.87


2 -^-v- -178.0


1 -^-v- -378.3

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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 = -79.4150056132 Hartrees

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