N2F4, dinitrogen tetrafluoride

F3F6
\ /
N1 - N2
/ \
F4F5
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= 0.041
N2 charge= 0.041
F3 charge=-0.015
F4 charge=-0.025
F5 charge=-0.015
F6 charge=-0.026
with a dipole moment of 0.27910 Debye

Bond Lengths:

between N1 and N2: distance=1.540 ang___ between N1 and F3: distance=1.412 ang___
between N1 and F4: distance=1.415 ang___ between N1 and F6: distance=2.387 ang___
between N2 and F4: distance=2.383 ang___ between N2 and F5: distance=1.411 ang___
between N2 and F6: distance=1.417 ang___

Bond Angles:

for F3-N1-N2: angle=100.0 deg___ for F4-N1-N2: angle=107.3 deg___
for F5-N2-N1: angle=99.79 deg___ for F6-N2-N1: angle=107.5 deg___

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Bond Orders (Mulliken):

between N1 and N2: order=0.917___ between N1 and F3: order=0.901___
between N1 and F4: order=0.865___ between N1 and F6: order=0.052___
between N2 and F4: order=0.053___ between N2 and F5: order=0.901___
between N2 and F6: order=0.865___

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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 N1-N2 with 1.9748 electrons
__has 50.00% N 1 character in a s0.55 p3 hybrid
__has 50.00% N 2 character in a s0.55 p3 hybrid

2. A bonding orbital for N1-F3 with 1.9882 electrons
__has 37.33% N 1 character in a s0.49 p3 hybrid
__has 62.67% F 3 character in a s0.42 p3 hybrid

3. A bonding orbital for N1-F4 with 1.9888 electrons
__has 37.52% N 1 character in a s0.49 p3 hybrid
__has 62.48% F 4 character in a s0.41 p3 hybrid

4. A bonding orbital for N2-F5 with 1.9882 electrons
__has 37.32% N 2 character in a s0.49 p3 hybrid
__has 62.68% F 5 character in a s0.42 p3 hybrid

5. A bonding orbital for N2-F6 with 1.9888 electrons
__has 37.50% N 2 character in a s0.49 p3 hybrid
__has 62.50% F 6 character in a s0.41 p3 hybrid

12. A lone pair orbital for N1 with 1.9856 electrons
__made from a sp0.76 hybrid

13. A lone pair orbital for N2 with 1.9858 electrons
__made from a sp0.76 hybrid

14. A lone pair orbital for F3 with 1.9980 electrons
__made from a sp0.19 hybrid

15. A lone pair orbital for F3 with 1.9858 electrons
__made from a s0.12 p3 hybrid

16. A lone pair orbital for F3 with 1.9732 electrons
__made from a p3 hybrid

17. A lone pair orbital for F4 with 1.9979 electrons
__made from a sp0.20 hybrid

18. A lone pair orbital for F4 with 1.9850 electrons
__made from a s0.15 p3 hybrid

19. A lone pair orbital for F4 with 1.9718 electrons
__made from a p3 hybrid

20. A lone pair orbital for F5 with 1.9980 electrons
__made from a sp0.19 hybrid

21. A lone pair orbital for F5 with 1.9857 electrons
__made from a s0.11 p3 hybrid

22. A lone pair orbital for F5 with 1.9732 electrons
__made from a p3 hybrid

23. A lone pair orbital for F6 with 1.9979 electrons
__made from a sp0.20 hybrid

24. A lone pair orbital for F6 with 1.9851 electrons
__made from a s0.15 p3 hybrid

25. A lone pair orbital for F6 with 1.9721 electrons
__made from a p3 hybrid

-With core pairs on: N 1 N 2 F 3 F 4 F 5 F 6 -

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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, 16, for F3 with the antibonding acceptor orbital, 142, for N1-F4 is 44.7 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for F4 with the antibonding acceptor orbital, 140, for N1-N2 is 19.9 kJ/mol.

The interaction of the third lone pair donor orbital, 19, for F4 with the antibonding acceptor orbital, 141, for N1-F3 is 41.0 kJ/mol.

The interaction of the third lone pair donor orbital, 22, for F5 with the antibonding acceptor orbital, 144, for N2-F6 is 45.0 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for F6 with the antibonding acceptor orbital, 143, for N2-F5 is 40.2 kJ/mol.

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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.

29 ----- -1.460

28 ----- -2.038


27 ----- -3.248

26 ----- -3.403


25 -^-v- -8.521

24 -^-v- -9.293


23 -^-v- -10.87
22 -^-v- -10.90

21 -^-v- -11.31
20 -^-v- -11.41
19 -^-v- -11.45

18 -^-v- -12.15


17 -^-v- -13.37

16 -^-v- -13.86


15 -^-v- -15.60

14 -^-v- -16.06

13 -^-v- -16.30


12 -^-v- -19.56


11 -^-v- -23.58


10 -^-v- -31.01

9 -^-v- -31.15


8 -^-v- -32.84


7 -^-v- -33.88


6 -^-v- -384.4 5 -^-v- -384.4


4 -^-v- -658.0
3 -^-v- -658.0

2 -^-v- -658.1 1 -^-v- -658.1

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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 = -508.8066594304 Hartrees

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