COBr2, Br2C=O

O3
\\
C1 - BR2
/
BR4
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= 0.149
BR2 charge= 0.013
O3 charge=-0.176
BR4 charge= 0.013
with a dipole moment of 1.21660 Debye

Bond Lengths:

between C1 and BR2: distance=1.959 ang___ between C1 and O3: distance=1.189 ang___
between C1 and BR4: distance=1.958 ang___ between BR2 and O3: distance=2.802 ang___
between O3 and BR4: distance=2.801 ang___

Bond Angles:

for O3-C1-BR2: angle=123.9 deg___ for BR4-C1-BR2: angle=112.1 deg___

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Bond Orders (Mulliken):

between C1 and BR2: order=1.070___ between C1 and O3: order=1.762___
between C1 and BR4: order=1.071___ between BR2 and O3: order=-0.076___
between O3 and BR4: order=-0.076___

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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.

Hybridization in the Best Lewis Structure

1. A bonding orbital for C1-Br2 with 1.9734 electrons
__has 50.15% C 1 character in a sp2.12 hybrid
__has 49.85% Br 2 character in a s0.36 p3 hybrid

2. A bonding orbital for C1-O3 with 1.9987 electrons
__has 31.53% C 1 character in a sp1.72 hybrid
__has 68.47% O 3 character in a sp1.15 hybrid

3. A bonding orbital for C1-O3 with 1.9991 electrons
__has 31.43% C 1 character in a p-pi orbital ( 99.52% p 0.48% d)
__has 68.57% O 3 character in a p-pi orbital ( 99.52% p 0.48% d)

4. A bonding orbital for C1-Br4 with 1.9734 electrons
__has 50.16% C 1 character in a sp2.11 hybrid
__has 49.84% Br 4 character in a s0.36 p3 hybrid

35. A lone pair orbital for Br2 with 1.9883 electrons
__made from a sp0.15 hybrid

36. A lone pair orbital for Br2 with 1.9762 electrons
__made from a s0.09 p3 hybrid

37. A lone pair orbital for Br2 with 1.9311 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

38. A lone pair orbital for O3 with 1.9745 electrons
__made from a sp0.85 hybrid

39. A lone pair orbital for O3 with 1.8075 electrons
__made from a p-pi orbital ( 99.69% p 0.31% d)

40. A lone pair orbital for Br4 with 1.9883 electrons
__made from a sp0.15 hybrid

41. A lone pair orbital for Br4 with 1.9761 electrons
__made from a s0.09 p3 hybrid

42. A lone pair orbital for Br4 with 1.9310 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

103. A antibonding orbital for C1-Br2 with 0.1307 electrons
__has 49.85% C 1 character in a sp2.12 hybrid
__has 50.15% Br 2 character in a s0.36 p3 hybrid

105. A antibonding orbital for C1-O3 with 0.1303 electrons
__has 68.57% C 1 character in a p-pi orbital ( 99.52% p 0.48% d)
__has 31.43% O 3 character in a p-pi orbital ( 99.52% p 0.48% d)

106. A antibonding orbital for C1-Br4 with 0.1305 electrons
__has 49.84% C 1 character in a sp2.11 hybrid
__has 50.16% Br 4 character in a s0.36 p3 hybrid

-With core pairs on: C 1 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 O 3 Br 4 Br 4 Br 4 Br 4 Br 4 Br 4 Br 4 Br 4 Br 4 Br 4 Br 4 Br 4 Br 4 Br 4 -

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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 bonding donor orbital, 1, for C1-Br2 with the antibonding acceptor orbital, 106, for C1-Br4 is 22.1 kJ/mol.

The interaction of bonding donor orbital, 4, for C1-Br4 with the antibonding acceptor orbital, 103, for C1-Br2 is 22.1 kJ/mol.

The interaction of the second lone pair donor orbital, 36, for Br2 with the antibonding acceptor orbital, 104, for C1-O3 is 20.2 kJ/mol.

The interaction of the second lone pair donor orbital, 36, for Br2 with the antibonding acceptor orbital, 106, for C1-Br4 is 26.9 kJ/mol.

The interaction of the third lone pair donor orbital, 37, for Br2 with the second antibonding acceptor orbital, 105, for C1-O3 is 93.9 kJ/mol.

The interaction of the second lone pair donor orbital, 39, for O3 with the antibonding acceptor orbital, 103, for C1-Br2 is 212. kJ/mol.

The interaction of the second lone pair donor orbital, 39, for O3 with the antibonding acceptor orbital, 106, for C1-Br4 is 212. kJ/mol.

The interaction of the second lone pair donor orbital, 41, for Br4 with the antibonding acceptor orbital, 103, for C1-Br2 is 27.0 kJ/mol.

The interaction of the second lone pair donor orbital, 41, for Br4 with the antibonding acceptor orbital, 104, for C1-O3 is 20.2 kJ/mol.

The interaction of the third lone pair donor orbital, 42, for Br4 with the second antibonding acceptor orbital, 105, for C1-O3 is 94.1 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.

46 ----- 2.796


45 ----- -0.442


44 ----- -3.241

43 ----- -3.457


42 -^-v- -7.423

41 -^-v- -8.002

40 -^-v- -8.275
39 -^-v- -8.353
38 -^-v- -8.442


37 -^-v- -11.91

36 -^-v- -12.26

35 -^-v- -12.56


34 -^-v- -14.63


33 -^-v- -20.34

32 -^-v- -21.31


31 -^-v- -28.27


30 -^-v- -69.29 29 -^-v- -69.29 28 -^-v- -69.29 27 -^-v- -69.30

26 -^-v- -69.58 25 -^-v- -69.58
24 -^-v- -69.63 23 -^-v- -69.63
22 -^-v- -69.72 21 -^-v- -69.72


20 -^-v- -172.5 19 -^-v- -172.5
18 -^-v- -172.6 17 -^-v- -172.6

16 -^-v- -173.0 15 -^-v- -173.0


14 -^-v- -230.0 13 -^-v- -230.0


12 -^-v- -271.8


11 -^-v- -508.4


10 -^-v- -1518. 9 -^-v- -1518. 8 -^-v- -1518. 7 -^-v- -1518.
6 -^-v- -1518. 5 -^-v- -1518.


4 -^-v- -1681. 3 -^-v- -1681.


2 -^-v- -13068 1 -^-v- -13068

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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 = -5261.3575284359 Hartrees

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