CHBr3

 BR3 \ BR5 - C1 - BR2 / 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=-1.071
BR2 charge= 0.187
BR3 charge= 0.187
H4 charge= 0.509
BR5 charge= 0.188
with a dipole moment of 0.93616 Debye

Bond Lengths:

between C1 and BR2: distance=1.969 ang___ between C1 and BR3: distance=1.968 ang___
between C1 and H4: distance=1.095 ang___ between C1 and BR5: distance=1.967 ang___

Bond Angles:

for BR3-C1-BR2: angle=111.9 deg___ for H4-C1-BR2: angle=106.9 deg___
for BR5-C1-BR2: angle=111.8 deg___

Bond Orders (Mulliken):

between C1 and BR2: order=1.038___ between C1 and BR3: order=1.038___
between C1 and H4: order=0.895___ between C1 and BR5: order=1.038___

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-Br2 with 1.9921 electrons
__has 52.30% C 1 character in a s0.88 p3 hybrid
__has 47.70% Br 2 character in a s0.40 p3 hybrid

2. A bonding orbital for C1-Br3 with 1.9921 electrons
__has 52.30% C 1 character in a s0.88 p3 hybrid
__has 47.70% Br 3 character in a s0.40 p3 hybrid

3. A bonding orbital for C1-H4 with 1.9956 electrons
__has 64.86% C 1 character in a sp2.13 hybrid
__has 35.14% H 4 character in a s orbital

4. A bonding orbital for C1-Br5 with 1.9921 electrons
__has 52.32% C 1 character in a s0.88 p3 hybrid
__has 47.68% Br 5 character in a s0.40 p3 hybrid

48. A lone pair orbital for Br2 with 1.9945 electrons

49. A lone pair orbital for Br2 with 1.9753 electrons
__made from a s0.34 p3 hybrid

50. A lone pair orbital for Br2 with 1.9676 electrons
__made from a p-pi orbital ( 99.96% p)

51. A lone pair orbital for Br3 with 1.9945 electrons

52. A lone pair orbital for Br3 with 1.9752 electrons
__made from a s0.34 p3 hybrid

53. A lone pair orbital for Br3 with 1.9676 electrons
__made from a p-pi orbital ( 99.96% p)

54. A lone pair orbital for Br5 with 1.9944 electrons

55. A lone pair orbital for Br5 with 1.9750 electrons
__made from a s0.33 p3 hybrid

56. A lone pair orbital for Br5 with 1.9675 electrons
__made from a p-pi orbital ( 99.97% p)

-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 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 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 -

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, 50, for Br2 with the antibonding acceptor orbital, 124, for C1-Br3 is 24.4 kJ/mol.

The interaction of the third lone pair donor orbital, 50, for Br2 with the antibonding acceptor orbital, 126, for C1-Br5 is 23.4 kJ/mol.

The interaction of the third lone pair donor orbital, 53, for Br3 with the antibonding acceptor orbital, 123, for C1-Br2 is 24.7 kJ/mol.

The interaction of the third lone pair donor orbital, 53, for Br3 with the antibonding acceptor orbital, 126, for C1-Br5 is 23.3 kJ/mol.

The interaction of the third lone pair donor orbital, 56, for Br5 with the antibonding acceptor orbital, 123, for C1-Br2 is 24.3 kJ/mol.

The interaction of the third lone pair donor orbital, 56, for Br5 with the antibonding acceptor orbital, 124, for C1-Br3 is 23.8 kJ/mol.

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.

60 ----- 1.694

59 ----- -1.814 58 ----- -1.816

57 ----- -3.273

56 -^-v- -6.993

55 -^-v- -7.436 54 -^-v- -7.438
53 -^-v- -7.479

52 -^-v- -8.033 51 -^-v- -8.042

50 -^-v- -11.20 49 -^-v- -11.20

48 -^-v- -11.99

47 -^-v- -16.10

46 -^-v- -19.95 45 -^-v- -19.95

44 -^-v- -22.09

43 -^-v- -68.90 42 -^-v- -68.90 41 -^-v- -68.90 40 -^-v- -68.90 39 -^-v- -68.91 38 -^-v- -68.91

37 -^-v- -69.23 36 -^-v- -69.23 35 -^-v- -69.23 34 -^-v- -69.23 33 -^-v- -69.24 32 -^-v- -69.24

31 -^-v- -69.36 30 -^-v- -69.36 29 -^-v- -69.36

28 -^-v- -172.1 27 -^-v- -172.1 26 -^-v- -172.1 25 -^-v- -172.1 24 -^-v- -172.1 23 -^-v- -172.2

22 -^-v- -172.6 21 -^-v- -172.6 20 -^-v- -172.6

19 -^-v- -229.6 18 -^-v- -229.6 17 -^-v- -229.6

16 -^-v- -271.0

15 -^-v- -1518. 14 -^-v- -1518. 13 -^-v- -1518.
12 -^-v- -1518. 11 -^-v- -1518. 10 -^-v- -1518.
9 -^-v- -1518. 8 -^-v- -1518. 7 -^-v- -1518.

6 -^-v- -1681. 5 -^-v- -1681. 4 -^-v- -1681.

3 -^-v- -13067 2 -^-v- -13067 1 -^-v- -13068

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 = -7760.6804164299 Hartrees