NF2Cl

 F3 \ N1 - F2 / 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

N1 charge= 0.013
F2 charge=-0.032
F3 charge=-0.031
CL4 charge= 0.051
with a dipole moment of 0.68336 Debye

Bond Lengths:

between N1 and F2: distance=1.424 ang___ between N1 and F3: distance=1.423 ang___
between N1 and CL4: distance=1.836 ang___

Bond Angles:

for F3-N1-F2: angle=101.1 deg___ for CL4-N1-F2: angle=104.3 deg___

Bond Orders (Mulliken):

between N1 and F2: order=0.855___ between N1 and F3: order=0.855___
between N1 and CL4: order=0.941___

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 1.9917 electrons
__has 36.75% N 1 character in a s0.46 p3 hybrid
__has 63.25% F 2 character in a s0.43 p3 hybrid

2. A bonding orbital for N1-F3 with 1.9917 electrons
__has 36.75% N 1 character in a s0.46 p3 hybrid
__has 63.25% F 3 character in a s0.43 p3 hybrid

3. A bonding orbital for N1-Cl4 with 1.9851 electrons
__has 55.34% N 1 character in a s0.44 p3 hybrid
__has 44.66% Cl 4 character in a s0.20 p3 hybrid

12. A lone pair orbital for N1 with 1.9982 electrons

13. A lone pair orbital for F2 with 1.9978 electrons

14. A lone pair orbital for F2 with 1.9827 electrons
__made from a s0.35 p3 hybrid

15. A lone pair orbital for F2 with 1.9739 electrons
__made from a p-pi orbital ( 99.98% p)

16. A lone pair orbital for F3 with 1.9978 electrons

17. A lone pair orbital for F3 with 1.9827 electrons
__made from a s0.35 p3 hybrid

18. A lone pair orbital for F3 with 1.9738 electrons
__made from a p-pi orbital ( 99.98% p)

19. A lone pair orbital for Cl4 with 1.9996 electrons

20. A lone pair orbital for Cl4 with 1.9862 electrons
__made from a s0.11 p3 hybrid

21. A lone pair orbital for Cl4 with 1.9781 electrons
__made from a p-pi orbital ( 99.98% p)

-With core pairs on: N 1 F 2 F 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 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, 14, for F2 with the antibonding acceptor orbital, 103, for N1-Cl4 is 23.4 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for F2 with the antibonding acceptor orbital, 102, for N1-F3 is 42.0 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for F3 with the antibonding acceptor orbital, 103, for N1-Cl4 is 23.5 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for F3 with the antibonding acceptor orbital, 101, for N1-F2 is 42.3 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.

25 ----- 5.739

24 ----- -2.357
23 ----- -2.426

22 ----- -4.322

21 -^-v- -8.249

20 -^-v- -8.788

19 -^-v- -9.063

18 -^-v- -10.66

17 -^-v- -11.24
16 -^-v- -11.30

15 -^-v- -13.41

14 -^-v- -14.49

13 -^-v- -15.42

12 -^-v- -19.51

11 -^-v- -23.11

10 -^-v- -30.69

9 -^-v- -32.93

8 -^-v- -191.6
7 -^-v- -191.6

6 -^-v- -192.2

5 -^-v- -250.1

4 -^-v- -384.6

3 -^-v- -657.7 2 -^-v- -657.7

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 = -714.6281940280 Hartrees