CHFClBr

H3
\
BR5 - C1 - CL2
/
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

C1 charge=-0.412
CL2 charge= 0.050
H3 charge= 0.324
F4 charge= 0.013
BR5 charge= 0.024
with a dipole moment of 1.33534 Debye

Bond Lengths:

between C1 and CL2: distance=1.790 ang___ between C1 and H3: distance=1.099 ang___
between C1 and F4: distance=1.367 ang___ between C1 and BR5: distance=1.984 ang___
between CL2 and F4: distance=2.591 ang___ between F4 and BR5: distance=2.750 ang___

Bond Angles:

for H3-C1-CL2: angle=108.9 deg___ for F4-C1-CL2: angle=109.6 deg___
for BR5-C1-CL2: angle=112.1 deg___

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Bond Orders (Mulliken):

between C1 and CL2: order=1.043___ between C1 and H3: order=0.952___
between C1 and F4: order=0.741___ between C1 and BR5: order=1.167___
between CL2 and F4: order=-0.078___ between F4 and BR5: order=-0.073___

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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 C1-Cl2 with 1.9898 electrons
__has 45.18% C 1 character in a s0.93 p3 hybrid
__has 54.82% Cl 2 character in a s0.52 p3 hybrid

2. A bonding orbital for C1-H3 with 1.9928 electrons
__has 62.86% C 1 character in a sp2.13 hybrid
__has 37.14% H 3 character in a s orbital

3. A bonding orbital for C1-F4 with 1.9965 electrons
__has 26.24% C 1 character in a s0.88 p3 hybrid
__has 73.76% F 4 character in a sp2.39 hybrid

4. A bonding orbital for C1-Br5 with 1.9869 electrons
__has 49.40% C 1 character in a s0.85 p3 hybrid
__has 50.60% Br 5 character in a s0.36 p3 hybrid

26. A lone pair orbital for Cl2 with 1.9942 electrons
__made from a sp0.24 hybrid

27. A lone pair orbital for Cl2 with 1.9722 electrons
__made from a s0.14 p3 hybrid

28. A lone pair orbital for Cl2 with 1.9592 electrons
__made from a p3 hybrid

29. A lone pair orbital for F4 with 1.9907 electrons
__made from a sp0.49 hybrid

30. A lone pair orbital for F4 with 1.9698 electrons
__made from a s0.10 p3 hybrid

31. A lone pair orbital for F4 with 1.9595 electrons
__made from a p3 hybrid

32. A lone pair orbital for Br5 with 1.9964 electrons
__made from a sp0.17 hybrid

33. A lone pair orbital for Br5 with 1.9797 electrons
__made from a s0.13 p3 hybrid

34. A lone pair orbital for Br5 with 1.9689 electrons
__made from a p3 hybrid

-With core pairs on: C 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 F 4 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 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, 27, for Cl2 with the antibonding acceptor orbital, 105, for C1-Br5 is 21.7 kJ/mol.

The interaction of the third lone pair donor orbital, 28, for Cl2 with the antibonding acceptor orbital, 104, for C1-F4 is 47.0 kJ/mol.

The interaction of the third lone pair donor orbital, 28, for Cl2 with the antibonding acceptor orbital, 105, for C1-Br5 is 24.1 kJ/mol.

The interaction of the second lone pair donor orbital, 30, for F4 with the antibonding acceptor orbital, 102, for C1-Cl2 is 21.7 kJ/mol.

The interaction of the second lone pair donor orbital, 30, for F4 with the antibonding acceptor orbital, 103, for C1-H3 is 29.5 kJ/mol.

The interaction of the third lone pair donor orbital, 31, for F4 with the antibonding acceptor orbital, 102, for C1-Cl2 is 38.7 kJ/mol.

The interaction of the third lone pair donor orbital, 31, for F4 with the antibonding acceptor orbital, 105, for C1-Br5 is 49.3 kJ/mol.

The interaction of the third lone pair donor orbital, 34, for Br5 with the antibonding acceptor orbital, 104, for C1-F4 is 35.8 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.

38 ----- 1.864

37 ----- 0.439


36 ----- -1.075


35 ----- -2.547


34 -^-v- -7.452

33 -^-v- -7.604

32 -^-v- -8.167

31 -^-v- -8.600


30 -^-v- -9.861

29 -^-v- -10.05


28 -^-v- -12.74

27 -^-v- -13.11

26 -^-v- -14.07


25 -^-v- -16.91


24 -^-v- -20.30


23 -^-v- -22.35


22 -^-v- -31.44


21 -^-v- -68.83 20 -^-v- -68.83

19 -^-v- -69.15 18 -^-v- -69.15

17 -^-v- -69.27


16 -^-v- -172.1 15 -^-v- -172.1

14 -^-v- -172.5


13 -^-v- -190.9 12 -^-v- -191.0

11 -^-v- -191.4


10 -^-v- -229.5


9 -^-v- -249.4


8 -^-v- -271.9


7 -^-v- -657.0


6 -^-v- -1518.
5 -^-v- -1518.
4 -^-v- -1518.


3 -^-v- -1681.


2 -^-v- -2730.


1 -^-v- -13067

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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 = -3172.8291041938 Hartrees

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