H2F radical

F1 - H2
/
H3
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

F1 charge=-0.363
H2 charge= 0.181
H3 charge= 0.181
with a dipole moment of 0.00131 Debye

Bond Lengths:

between F1 and H2: distance=1.191 ang___ between F1 and H3: distance=1.191 ang___
between H2 and H3: distance=2.382 ang___

Bond Angles:

for H3-F1-H2: angle=179.9 deg___

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Bond Orders (Mulliken):

between F1 and H2: order=0.095___ between F1 and H3: order=0.096___
between H2 and H3: order=0.422___

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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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

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 H2-H3 with 0.9709 electrons
__has 50.05% H 2 character in a s orbital
__has 49.95% H 3 character in a s orbital

3. A lone pair orbital for F1 with 0.9997 electrons
__made from a p-pi orbital (100.00% p)

4. A lone pair orbital for F1 with 0.9997 electrons
__made from a p-pi orbital (100.00% p)

5. A lone pair orbital for F1 with 0.9976 electrons
__made from a s orbital

6. A lone pair orbital for F1 with 0.7000 electrons
__made from a p-pi orbital (100.00% p)

36. A antibonding orbital for H2-H3 with 0.2904 electrons
__has 49.95% H 2 character in a s orbital
__has 50.05% H 3 character in a s orbital

-With core pairs on: F 1 -

Up Electrons

2. A lone pair orbital for F1 with 0.9998 electrons
__made from a p-pi orbital (100.00% p)

3. A lone pair orbital for F1 with 0.9998 electrons
__made from a p-pi orbital (100.00% p)

4. A lone pair orbital for F1 with 0.9452 electrons
__made from a s orbital

5. A lone pair orbital for F1 with 0.9036 electrons
__made from a p-pi orbital (100.00% p)

-With core pairs on: F 1 -

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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, 4, for F1 with the lone pair acceptor orbital, 6, for H2 is 137. kJ/mol.

The interaction of 4th lone pair donor orbital, 5, for F1 with the lone pair acceptor orbital, 6, for H2 is 197. kJ/mol.

The interaction of the third lone pair donor orbital, 4, for F1 with the lone pair acceptor orbital, 7, for H3 is 137. kJ/mol.

The interaction of 4th lone pair donor orbital, 5, for F1 with the lone pair acceptor orbital, 7, for H3 is 199. 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. Only the spin up electron orbital energies are given.

10 ----- 13.19

9 ----- 10.37 8 ----- 10.36


7 ----- -1.199


6 -^--- -4.601


5 -^-v- -10.28 4 -^-v- -10.28


3 -^-v- -15.11


2 -^-v- -29.52


1 -^-v- -656.4

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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 = -100.9426282834 Hartrees

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