Water..HF complex

H4
/
F1 - H3O5
|
H2
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=-0.505
H2 charge= 0.412
H3 charge= 0.426
H4 charge= 0.412
O5 charge=-0.745
with a dipole moment of 4.71185 Debye

Bond Lengths:

between F1 and H3: distance=0.966 ang___ between F1 and O5: distance=2.613 ang___
between H2 and O5: distance=0.975 ang___ between H3 and O5: distance=1.648 ang___
between H4 and O5: distance=0.975 ang___

Bond Angles:

for H3-F1-H2: angle=18.18 deg___ for H4-H2-F1: angle=75.59 deg___
for O5-H2-F1: angle=50.71 deg___

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Bond Orders (Mulliken):

between F1 and H3: order=0.803___ between F1 and O5: order=0.070___
between H2 and O5: order=0.870___ between H3 and O5: order=-0.095___
between H4 and O5: order=0.871___

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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 F1-H3 with 1.9996 electrons
__has 80.77% F 1 character in a s0.98 p3 hybrid
__has 19.23% H 3 character in a s orbital

2. A bonding orbital for H2-O5 with 1.9993 electrons
__has 25.40% H 2 character in a s orbital
__has 74.60% O 5 character in a s0.94 p3 hybrid

3. A bonding orbital for H4-O5 with 1.9993 electrons
__has 25.41% H 4 character in a s orbital
__has 74.59% O 5 character in a s0.94 p3 hybrid

6. A lone pair orbital for F1 with 1.9988 electrons
__made from a s0.05 p3 hybrid

7. A lone pair orbital for F1 with 1.9986 electrons
__made from a p3 hybrid

8. A lone pair orbital for F1 with 1.9984 electrons
__made from a sp0.35 hybrid

9. A lone pair orbital for O5 with 1.9983 electrons
__made from a s0.83 p3 hybrid

10. A lone pair orbital for O5 with 1.9640 electrons
__made from a sp2.30 hybrid

-With core pairs on: F 1 O 5 -

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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 second lone pair donor orbital, 10, for O5 with the antibonding acceptor orbital, 64, for F1-H3 is 115. 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.

14 ----- 7.658

13 ----- 4.009

12 ----- 1.860


11 ----- -0.397


10 -^-v- -8.170
9 -^-v- -8.224

8 -^-v- -8.758


7 -^-v- -10.38


6 -^-v- -12.44


5 -^-v- -14.61


4 -^-v- -26.44


3 -^-v- -27.91


2 -^-v- -507.9


1 -^-v- -653.8

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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 = -176.9648740381 Hartrees

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