## PBr3

 BR3 \ P1 - 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

P1 charge= 0.147
BR2 charge=-0.049
BR3 charge=-0.049
BR4 charge=-0.048
with a dipole moment of 0.66155 Debye

## Bond Lengths:

between P1 and BR2: distance=2.284 ang___ between P1 and BR3: distance=2.285 ang___
between P1 and BR4: distance=2.281 ang___

## Bond Angles:

for BR3-P1-BR2: angle=101.9 deg___ for BR4-P1-BR2: angle=101.4 deg___

## Bond Orders (Mulliken):

between P1 and BR2: order=1.001___ between P1 and BR3: order=1.001___
between P1 and BR4: order=1.002___

## 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 P1-Br2 with 1.9921 electrons
__has 37.49% P 1 character in a s0.27 p3 d0.06 hybrid
__has 62.51% Br 2 character in a s0.35 p3 hybrid

2. A bonding orbital for P1-Br3 with 1.9921 electrons
__has 37.49% P 1 character in a s0.26 p3 d0.06 hybrid
__has 62.51% Br 3 character in a s0.35 p3 hybrid

3. A bonding orbital for P1-Br4 with 1.9920 electrons
__has 37.51% P 1 character in a s0.27 p3 d0.06 hybrid
__has 62.49% Br 4 character in a s0.35 p3 hybrid

51. A lone pair orbital for P1 with 1.9980 electrons

52. A lone pair orbital for Br2 with 1.9981 electrons

53. A lone pair orbital for Br2 with 1.9693 electrons
__made from a s0.13 p3 hybrid

54. A lone pair orbital for Br2 with 1.9606 electrons

55. A lone pair orbital for Br3 with 1.9981 electrons

56. A lone pair orbital for Br3 with 1.9694 electrons
__made from a s0.13 p3 hybrid

57. A lone pair orbital for Br3 with 1.9606 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

58. A lone pair orbital for Br4 with 1.9981 electrons

59. A lone pair orbital for Br4 with 1.9689 electrons
__made from a s0.13 p3 hybrid

60. A lone pair orbital for Br4 with 1.9605 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

-With core pairs on: P 1 P 1 P 1 P 1 P 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 the third lone pair donor orbital, 54, for Br2 with the antibonding acceptor orbital, 129, for P1-Br3 is 21.5 kJ/mol.

The interaction of the third lone pair donor orbital, 57, for Br3 with the antibonding acceptor orbital, 128, for P1-Br2 is 20.9 kJ/mol.

The interaction of the third lone pair donor orbital, 60, for Br4 with the antibonding acceptor orbital, 129, for P1-Br3 is 20.7 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.

64 ----- 3.258

63 ----- -3.037
62 ----- -3.053

61 ----- -3.616

60 -^-v- -7.112

59 -^-v- -7.373

58 -^-v- -7.616 57 -^-v- -7.622

56 -^-v- -8.235
55 -^-v- -8.248

54 -^-v- -9.549

53 -^-v- -10.84 52 -^-v- -10.84

51 -^-v- -15.38

50 -^-v- -19.93 49 -^-v- -19.93

48 -^-v- -21.21

47 -^-v- -68.90 46 -^-v- -68.90 45 -^-v- -68.91 44 -^-v- -68.91 43 -^-v- -68.91 42 -^-v- -68.91

41 -^-v- -69.15 40 -^-v- -69.16 39 -^-v- -69.16 38 -^-v- -69.16 37 -^-v- -69.16 36 -^-v- -69.17
35 -^-v- -69.25 34 -^-v- -69.25 33 -^-v- -69.26

32 -^-v- -126.3

31 -^-v- -126.4
30 -^-v- -126.4

29 -^-v- -172.1 28 -^-v- -172.1 27 -^-v- -172.1 26 -^-v- -172.1 25 -^-v- -172.1
24 -^-v- -172.1

23 -^-v- -172.5 22 -^-v- -172.5 21 -^-v- -172.5

20 -^-v- -173.9

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

16 -^-v- -1518. 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- -1681. 6 -^-v- -1681. 5 -^-v- -1681.

4 -^-v- -2071.

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 = -8063.4357422100 Hartrees