## NF3, nitrogen trifluoride

 F3 \ N1 - 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

N1 charge= 0.097
F2 charge=-0.032
F3 charge=-0.032
F4 charge=-0.032
with a dipole moment of 0.26269 Debye

## Bond Lengths:

between N1 and F2: distance=1.420 ang___ between N1 and F3: distance=1.421 ang___
between N1 and F4: distance=1.419 ang___

## Bond Angles:

for F3-N1-F2: angle=101.6 deg___ for F4-N1-F2: angle=101.5 deg___

## Bond Orders (Mulliken):

between N1 and F2: order=0.867___ between N1 and F3: order=0.867___
between N1 and F4: order=0.867___

## 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 N1-F2 with 1.9905 electrons
__has 37.44% N 1 character in a s0.45 p3 hybrid
__has 62.56% F 2 character in a s0.37 p3 hybrid

2. A bonding orbital for N1-F3 with 1.9905 electrons
__has 37.43% N 1 character in a s0.45 p3 hybrid
__has 62.57% F 3 character in a s0.37 p3 hybrid

3. A bonding orbital for N1-F4 with 1.9905 electrons
__has 37.44% N 1 character in a s0.45 p3 hybrid
__has 62.56% F 4 character in a s0.37 p3 hybrid

8. A lone pair orbital for N1 with 1.9990 electrons
__made from a sp0.62 hybrid

9. A lone pair orbital for F2 with 1.9982 electrons
__made from a sp0.16 hybrid

10. A lone pair orbital for F2 with 1.9829 electrons
__made from a s0.10 p3 hybrid

11. A lone pair orbital for F2 with 1.9732 electrons
__made from a p-pi orbital ( 99.98% p)

12. A lone pair orbital for F3 with 1.9982 electrons
__made from a sp0.16 hybrid

13. A lone pair orbital for F3 with 1.9831 electrons
__made from a s0.10 p3 hybrid

14. A lone pair orbital for F3 with 1.9733 electrons
__made from a p-pi orbital ( 99.98% p)

15. A lone pair orbital for F4 with 1.9982 electrons
__made from a sp0.16 hybrid

16. A lone pair orbital for F4 with 1.9829 electrons
__made from a s0.10 p3 hybrid

17. A lone pair orbital for F4 with 1.9731 electrons
__made from a p-pi orbital ( 99.98% p)

-With core pairs on: N 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 third lone pair donor orbital, 11, for F2 with the antibonding acceptor orbital, 95, for N1-F3 is 28.9 kJ/mol.

The interaction of the third lone pair donor orbital, 11, for F2 with the antibonding acceptor orbital, 96, for N1-F4 is 28.1 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for F3 with the antibonding acceptor orbital, 94, for N1-F2 is 28.4 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for F3 with the antibonding acceptor orbital, 96, for N1-F4 is 28.2 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for F4 with the antibonding acceptor orbital, 94, for N1-F2 is 28.2 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for F4 with the antibonding acceptor orbital, 95, for N1-F3 is 28.9 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.

21 ----- 6.163

20 ----- -2.465 19 ----- -2.471

18 ----- -2.788

17 -^-v- -9.095

16 -^-v- -10.53

15 -^-v- -10.94 14 -^-v- -10.94

13 -^-v- -11.99 12 -^-v- -12.00

11 -^-v- -14.17

10 -^-v- -15.93 9 -^-v- -15.94

8 -^-v- -20.85

7 -^-v- -30.95 6 -^-v- -30.95

5 -^-v- -34.04

4 -^-v- -385.6

3 -^-v- -657.9 2 -^-v- -657.9 1 -^-v- -657.9

## 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 = -354.2524967731 Hartrees