BF3, boron trifluoride

 F3 \ B1 - F2 / F4
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= 0.897
F2 charge=-0.299
F3 charge=-0.299
F4 charge=-0.298
with a dipole moment of 0.00598 Debye

Bond Lengths:

between B1 and F2: distance=1.333 ang___ between B1 and F3: distance=1.333 ang___
between B1 and F4: distance=1.333 ang___ between F2 and F3: distance=2.308 ang___
between F2 and F4: distance=2.311 ang___ between F3 and F4: distance=2.308 ang___

Bond Angles:

for F3-B1-F2: angle=119.9 deg___ for F4-B1-F2: angle=120.1 deg___

Bond Orders (Mulliken):

between B1 and F2: order=1.165___ between B1 and F3: order=1.165___
between B1 and F4: order=1.165___ between F2 and F3: order=-0.076___
between F2 and F4: order=-0.076___ between F3 and F4: order=-0.076___

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-F2 with 1.9978 electrons
__has 16.80% B 1 character in a sp1.98 hybrid
__has 83.20% F 2 character in a sp1.64 hybrid

2. A bonding orbital for B1-F3 with 1.9978 electrons
__has 16.79% B 1 character in a sp1.99 hybrid
__has 83.21% F 3 character in a sp1.64 hybrid

3. A bonding orbital for B1-F4 with 1.9978 electrons
__has 16.80% B 1 character in a sp1.98 hybrid
__has 83.20% F 4 character in a sp1.64 hybrid

8. A lone pair orbital for B1 with 0.2373 electrons
__made from a p-pi orbital (100.00% p)

9. A lone pair orbital for F2 with 1.9880 electrons

10. A lone pair orbital for F2 with 1.9605 electrons
__made from a p-pi orbital ( 99.96% p)

11. A lone pair orbital for F2 with 1.9178 electrons
__made from a p-pi orbital ( 99.95% p)

12. A lone pair orbital for F3 with 1.9880 electrons

13. A lone pair orbital for F3 with 1.9606 electrons
__made from a p-pi orbital ( 99.96% p)

14. A lone pair orbital for F3 with 1.9177 electrons
__made from a p-pi orbital ( 99.95% p)

15. A lone pair orbital for F4 with 1.9880 electrons

16. A lone pair orbital for F4 with 1.9605 electrons
__made from a p-pi orbital ( 99.96% p)

17. A lone pair orbital for F4 with 1.9178 electrons
__made from a p-pi orbital ( 99.95% p)

-With core pairs on: B 1 F 2 F 3 F 4 -

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, 10, for F2 with the antibonding acceptor orbital, 95, for B1-F3 is 58.5 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for F2 with the antibonding acceptor orbital, 96, for B1-F4 is 58.5 kJ/mol.

The interaction of the third lone pair donor orbital, 11, for F2 with the lone pair acceptor orbital, 8, for B1 is 208. kJ/mol.

The interaction of the second lone pair donor orbital, 13, for F3 with the antibonding acceptor orbital, 94, for B1-F2 is 58.5 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for F3 with the antibonding acceptor orbital, 96, for B1-F4 is 58.5 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for F3 with the lone pair acceptor orbital, 8, for B1 is 208. kJ/mol.

The interaction of the second lone pair donor orbital, 16, for F4 with the antibonding acceptor orbital, 94, for B1-F2 is 58.6 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for F4 with the antibonding acceptor orbital, 95, for B1-F3 is 58.6 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for F4 with the lone pair acceptor orbital, 8, for B1 is 208. kJ/mol.

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.

20 ----- 2.005 19 ----- 1.996

18 ----- 0.035

17 ----- -1.154

16 -^-v- -10.32

15 -^-v- -11.24 14 -^-v- -11.24

13 -^-v- -11.41 12 -^-v- -11.41

11 -^-v- -13.17

10 -^-v- -14.18 9 -^-v- -14.18

8 -^-v- -15.12

7 -^-v- -30.74 6 -^-v- -30.75

5 -^-v- -31.72

4 -^-v- -179.7

3 -^-v- -656.9 2 -^-v- -656.9 1 -^-v- -656.9

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 = -324.6871260848 Hartrees