NF-

N1 - F2
The ion charge is -1. The multiplicity is 2.

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=-0.706
F2 charge=-0.293
with a dipole moment of 1.99051 Debye

Bond Lengths:

between N1 and F2: distance=1.547 ang___

Bond Orders (Mulliken):

between N1 and F2: order=0.355___

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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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

Hybridization in the Best Lewis Structure

Down Electrons

1. A bonding orbital for N1-F2 with 1.0000 electrons
__has 21.54% N 1 character in a s0.15 p3 hybrid
__has 78.46% F 2 character in a s0.57 p3 hybrid

4. A lone pair orbital for N1 with 0.9993 electrons
__made from a s orbital

5. A lone pair orbital for N1 with 0.9980 electrons
__made from a p-pi orbital (100.00% p)

6. A lone pair orbital for N1 with 0.9978 electrons
__made from a p-pi orbital (100.00% p)

7. A lone pair orbital for F2 with 0.9997 electrons
__made from a sp0.18 hybrid

8. A lone pair orbital for F2 with 0.9996 electrons
__made from a p-pi orbital (100.00% p)

9. A lone pair orbital for F2 with 0.9994 electrons
__made from a p-pi orbital (100.00% p)

-With core pairs on: N 1 F 2 -

Up Electrons

1. A bonding orbital for N1-F2 with 1.0000 electrons
__has 18.81% N 1 character in a s0.23 p3 hybrid
__has 81.19% F 2 character in a s0.69 p3 hybrid

4. A lone pair orbital for N1 with 0.9994 electrons
__made from a sp0.05 hybrid

5. A lone pair orbital for N1 with 0.9974 electrons
__made from a p-pi orbital (100.00% p)

7. A lone pair orbital for F2 with 0.9996 electrons
__made from a sp0.22 hybrid

8. A lone pair orbital for F2 with 0.9990 electrons
__made from a p-pi orbital (100.00% p)

9. A lone pair orbital for F2 with 0.9778 electrons
__made from a p-pi orbital ( 99.99% p)

-With core pairs on: N 1 F 2 -

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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. Only the spin up electron orbital energies are given.

13 ----- 14.45
12 ----- 13.86
11 ----- 13.52

10 ----- 5.975

9 -^--- 3.268

8 -^-v- 2.092


7 -^-v- -2.205

6 -^-v- -2.576

5 -^-v- -2.874


4 -^-v- -9.373


3 -^-v- -21.02


2 -^-v- -370.4


1 -^-v- -647.8

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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 = -154.5098003242 Hartrees

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