CH2ClBr

CL3
\
BR5 - C1 - H2
/
H4
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=-0.697
H2 charge= 0.339
CL3 charge= 0.021
H4 charge= 0.338
BR5 charge=-0.002
with a dipole moment of 1.70180 Debye

Bond Lengths:

between C1 and H2: distance=1.096 ang___ between C1 and CL3: distance=1.796 ang___
between C1 and H4: distance=1.097 ang___ between C1 and BR5: distance=1.981 ang___

Bond Angles:

for CL3-C1-H2: angle=108.6 deg___ for H4-C1-H2: angle=113.1 deg___
for BR5-C1-H2: angle=106.5 deg___

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Bond Orders (Mulliken):

between C1 and H2: order=0.921___ between C1 and CL3: order=0.918___
between C1 and H4: order=0.921___ between C1 and BR5: order=1.060___

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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-H2 with 1.9963 electrons
__has 63.47% C 1 character in a sp2.35 hybrid
__has 36.53% H 2 character in a s orbital

2. A bonding orbital for C1-Cl3 with 1.9963 electrons
__has 44.57% C 1 character in a s0.81 p3 hybrid
__has 55.43% Cl 3 character in a s0.57 p3 hybrid

3. A bonding orbital for C1-H4 with 1.9963 electrons
__has 63.47% C 1 character in a sp2.36 hybrid
__has 36.53% H 4 character in a s orbital

4. A bonding orbital for C1-Br5 with 1.9949 electrons
__has 48.43% C 1 character in a s0.72 p3 hybrid
__has 51.57% Br 5 character in a s0.40 p3 hybrid

25. A lone pair orbital for Cl3 with 1.9956 electrons
__made from a sp0.23 hybrid

26. A lone pair orbital for Cl3 with 1.9860 electrons
__made from a p-pi orbital ( 99.98% p)

27. A lone pair orbital for Cl3 with 1.9643 electrons
__made from a s0.10 p3 hybrid

28. A lone pair orbital for Br5 with 1.9973 electrons
__made from a sp0.16 hybrid

29. A lone pair orbital for Br5 with 1.9900 electrons
__made from a p-pi orbital ( 99.98% p)

30. A lone pair orbital for Br5 with 1.9726 electrons
__made from a s0.08 p3 hybrid

-With core pairs on: C 1 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 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 third lone pair donor orbital, 27, for Cl3 with the antibonding acceptor orbital, 91, for C1-Br5 is 51.4 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for Br5 with the antibonding acceptor orbital, 89, for C1-Cl3 is 36.7 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.

34 ----- 2.846

33 ----- 1.664


32 ----- -0.873


31 ----- -2.205


30 -^-v- -7.097

29 -^-v- -7.218

28 -^-v- -7.803

27 -^-v- -7.912


26 -^-v- -10.81

25 -^-v- -11.36

24 -^-v- -12.14


23 -^-v- -16.46


22 -^-v- -19.92


21 -^-v- -22.09


20 -^-v- -68.52 19 -^-v- -68.52

18 -^-v- -68.83
17 -^-v- -68.85

16 -^-v- -68.96


15 -^-v- -171.8
14 -^-v- -171.8

13 -^-v- -172.2


12 -^-v- -190.5
11 -^-v- -190.6

10 -^-v- -190.9


9 -^-v- -229.2


8 -^-v- -249.0


7 -^-v- -269.6


6 -^-v- -1517. 5 -^-v- -1517.
4 -^-v- -1517.


3 -^-v- -1680.


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 = -3073.5517352668 Hartrees

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