## Ga Br3

 BR3 \ GA1 - 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

GA1 charge= 0.127
BR2 charge=-0.037
BR3 charge=-0.053
BR4 charge=-0.036
with a dipole moment of 0.20956 Debye

## Bond Lengths:

between GA1 and BR2: distance=2.288 ang___ between GA1 and BR3: distance=2.289 ang___
between GA1 and BR4: distance=2.288 ang___

## Bond Angles:

for BR3-GA1-BR2: angle=117.5 deg___ for BR4-GA1-BR2: angle=124.9 deg___

## Bond Orders (Mulliken):

between GA1 and BR2: order=1.026___ between GA1 and BR3: order=1.026___
between GA1 and BR4: order=1.027___

## 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 Ga1-Br2 with 1.9665 electrons
__has 22.65% Ga 1 character in a sp1.95 hybrid
__has 77.35% Br 2 character in a s0.71 p3 hybrid

2. A bonding orbital for Ga1-Br3 with 1.9667 electrons
__has 22.23% Ga 1 character in a sp2.05 hybrid
__has 77.77% Br 3 character in a s0.73 p3 hybrid

3. A bonding orbital for Ga1-Br4 with 1.9665 electrons
__has 22.65% Ga 1 character in a sp1.95 hybrid
__has 77.35% Br 4 character in a s0.71 p3 hybrid

60. A lone pair orbital for Ga1 with 0.2030 electrons
__made from a p-pi orbital (100.00% p)

61. A lone pair orbital for Br2 with 1.9801 electrons

62. A lone pair orbital for Br2 with 1.9606 electrons

63. A lone pair orbital for Br2 with 1.9298 electrons
__made from a p-pi orbital ( 99.80% p 0.19% d)

64. A lone pair orbital for Br3 with 1.9808 electrons

65. A lone pair orbital for Br3 with 1.9627 electrons
__made from a p-pi orbital ( 99.86% p 0.14% d)

66. A lone pair orbital for Br3 with 1.9288 electrons
__made from a p-pi orbital ( 99.80% p 0.19% d)

67. A lone pair orbital for Br4 with 1.9801 electrons

68. A lone pair orbital for Br4 with 1.9606 electrons

69. A lone pair orbital for Br4 with 1.9297 electrons
__made from a p-pi orbital ( 99.80% p 0.19% d)

-With core pairs on:Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 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 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 -

#### 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 Ga1-Br2 with the antibonding acceptor orbital, 135, for Ga1-Br3 is 22.8 kJ/mol.

The interaction of bonding donor orbital, 3, for Ga1-Br4 with the antibonding acceptor orbital, 135, for Ga1-Br3 is 22.8 kJ/mol.

The interaction of the second lone pair donor orbital, 62, for Br2 with the antibonding acceptor orbital, 135, for Ga1-Br3 is 30.5 kJ/mol.

The interaction of the second lone pair donor orbital, 62, for Br2 with the antibonding acceptor orbital, 136, for Ga1-Br4 is 33.3 kJ/mol.

The interaction of the third lone pair donor orbital, 63, for Br2 with the lone pair acceptor orbital, 60, for Ga1 is 95.2 kJ/mol.

The interaction of the second lone pair donor orbital, 65, for Br3 with the antibonding acceptor orbital, 134, for Ga1-Br2 is 31.3 kJ/mol.

The interaction of the second lone pair donor orbital, 65, for Br3 with the antibonding acceptor orbital, 136, for Ga1-Br4 is 31.3 kJ/mol.

The interaction of the third lone pair donor orbital, 66, for Br3 with the lone pair acceptor orbital, 60, for Ga1 is 96.6 kJ/mol.

The interaction of the second lone pair donor orbital, 68, for Br4 with the antibonding acceptor orbital, 134, for Ga1-Br2 is 33.3 kJ/mol.

The interaction of the second lone pair donor orbital, 68, for Br4 with the antibonding acceptor orbital, 135, for Ga1-Br3 is 30.5 kJ/mol.

The interaction of the third lone pair donor orbital, 69, for Br4 with the lone pair acceptor orbital, 60, for Ga1 is 95.3 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.

72 ----- 0.155

71 ----- -0.099

70 ----- -2.853

69 ----- -3.695

68 -^-v- -7.480

67 -^-v- -7.779
66 -^-v- -7.861 65 -^-v- -7.864
64 -^-v- -7.898

63 -^-v- -8.462

62 -^-v- -9.527

61 -^-v- -9.657

60 -^-v- -12.21

59 -^-v- -19.54

58 -^-v- -19.66

57 -^-v- -20.06

56 -^-v- -23.17 55 -^-v- -23.17
54 -^-v- -23.24
53 -^-v- -23.27
52 -^-v- -23.34

51 -^-v- -68.79 50 -^-v- -68.79

49 -^-v- -68.90 48 -^-v- -68.90 47 -^-v- -68.90 46 -^-v- -68.90
45 -^-v- -68.99
44 -^-v- -69.02
43 -^-v- -69.08
42 -^-v- -69.10 41 -^-v- -69.10
40 -^-v- -69.13 39 -^-v- -69.13
38 -^-v- -69.20 37 -^-v- -69.20

36 -^-v- -101.3 35 -^-v- -101.3

34 -^-v- -101.5

33 -^-v- -146.4

32 -^-v- -172.0
31 -^-v- -172.0
30 -^-v- -172.1 29 -^-v- -172.1
28 -^-v- -172.1 27 -^-v- -172.1

26 -^-v- -172.3

25 -^-v- -172.4 24 -^-v- -172.4

23 -^-v- -229.4

22 -^-v- -229.5 21 -^-v- -229.5

20 -^-v- -1097.
19 -^-v- -1097.
18 -^-v- -1097.

17 -^-v- -1235.

16 -^-v- -1517.
15 -^-v- -1517.
14 -^-v- -1518.
13 -^-v- -1518. 12 -^-v- -1518.
11 -^-v- -1518. 10 -^-v- -1518.
9 -^-v- -1518. 8 -^-v- -1518.

7 -^-v- -1681.

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

4 -^-v- -10078

3 -^-v- -13067

2 -^-v- -13067 1 -^-v- -13067

## 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 = -9646.8841894339 Hartrees