## NHF2

 H3 | 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=-0.203
F2 charge=-0.083
H3 charge= 0.367
F4 charge=-0.081
with a dipole moment of 2.10869 Debye

## Bond Lengths:

between N1 and F2: distance=1.439 ang___ between N1 and H3: distance=1.044 ang___
between N1 and F4: distance=1.437 ang___

## Bond Angles:

for H3-N1-F2: angle=98.74 deg___ for F4-N1-F2: angle=103.6 deg___

## Bond Orders (Mulliken):

between N1 and F2: order=0.817___ between N1 and H3: order=0.887___
between N1 and F4: order=0.817___

## 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 1.9942 electrons
__has 35.03% N 1 character in a s0.44 p3 hybrid
__has 64.97% F 2 character in a s0.43 p3 hybrid

2. A bonding orbital for N1-H3 with 1.9897 electrons
__has 66.97% N 1 character in a s0.85 p3 hybrid
__has 33.03% H 3 character in a s orbital

3. A bonding orbital for N1-F4 with 1.9942 electrons
__has 35.04% N 1 character in a s0.44 p3 hybrid
__has 64.96% F 4 character in a s0.43 p3 hybrid

7. A lone pair orbital for N1 with 1.9986 electrons
__made from a sp0.89 hybrid

8. A lone pair orbital for F2 with 1.9987 electrons
__made from a sp0.16 hybrid

9. A lone pair orbital for F2 with 1.9963 electrons
__made from a p3 hybrid

10. A lone pair orbital for F2 with 1.9742 electrons
__made from a p3 hybrid

11. A lone pair orbital for F4 with 1.9987 electrons
__made from a sp0.16 hybrid

12. A lone pair orbital for F4 with 1.9962 electrons
__made from a p3 hybrid

13. A lone pair orbital for F4 with 1.9740 electrons
__made from a p3 hybrid

-With core pairs on: N 1 F 2 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, 10, for F2 with the antibonding acceptor orbital, 78, for N1-F4 is 49.9 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for F4 with the antibonding acceptor orbital, 76, for N1-F2 is 50.3 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.

17 ----- 6.151

16 ----- 0.633

15 ----- -1.835

14 ----- -2.154

13 -^-v- -7.518

12 -^-v- -10.06

11 -^-v- -10.42 10 -^-v- -10.43

9 -^-v- -12.38

8 -^-v- -14.50

7 -^-v- -14.63

6 -^-v- -20.98

5 -^-v- -29.92

4 -^-v- -31.91

3 -^-v- -382.5

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 = -255.0134626660 Hartrees

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