## NBr3

 BR3 \ N1 - 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

N1 charge=-0.203
BR2 charge= 0.067
BR3 charge= 0.070
BR4 charge= 0.065
with a dipole moment of 0.62110 Debye

## Bond Lengths:

between N1 and BR2: distance=1.994 ang___ between N1 and BR3: distance=1.990 ang___
between N1 and BR4: distance=1.995 ang___

## Bond Angles:

for BR3-N1-BR2: angle=108.6 deg___ for BR4-N1-BR2: angle=107.9 deg___

## Bond Orders (Mulliken):

between N1 and BR2: order=0.935___ between N1 and BR3: order=0.936___
between N1 and BR4: order=0.935___

## 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 N1-Br2 with 1.9928 electrons
__has 61.09% N 1 character in a s0.45 p3 hybrid
__has 38.91% Br 2 character in a s0.19 p3 hybrid

2. A bonding orbital for N1-Br3 with 1.9928 electrons
__has 61.17% N 1 character in a s0.45 p3 hybrid
__has 38.83% Br 3 character in a s0.20 p3 hybrid

3. A bonding orbital for N1-Br4 with 1.9928 electrons
__has 61.06% N 1 character in a s0.44 p3 hybrid
__has 38.94% Br 4 character in a s0.19 p3 hybrid

47. A lone pair orbital for N1 with 1.9957 electrons

48. A lone pair orbital for Br2 with 1.9994 electrons

49. A lone pair orbital for Br2 with 1.9847 electrons

50. A lone pair orbital for Br2 with 1.9836 electrons
__made from a s0.94 p3 hybrid

51. A lone pair orbital for Br3 with 1.9994 electrons

52. A lone pair orbital for Br3 with 1.9841 electrons

53. A lone pair orbital for Br3 with 1.9833 electrons
__made from a s0.94 p3 hybrid

54. A lone pair orbital for Br4 with 1.9994 electrons

55. A lone pair orbital for Br4 with 1.9849 electrons

56. A lone pair orbital for Br4 with 1.9838 electrons
__made from a s0.95 p3 hybrid

-With core pairs on: N 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.

## 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 ----- 4.508

59 ----- -3.474
58 ----- -3.507

57 ----- -5.274

56 -^-v- -6.933

55 -^-v- -7.164

54 -^-v- -7.548
53 -^-v- -7.563

52 -^-v- -8.224
51 -^-v- -8.238

50 -^-v- -10.26

49 -^-v- -11.84
48 -^-v- -11.85

47 -^-v- -17.39

46 -^-v- -20.12
45 -^-v- -20.14

44 -^-v- -23.58

43 -^-v- -69.24 42 -^-v- -69.24 41 -^-v- -69.25 40 -^-v- -69.25
39 -^-v- -69.26 38 -^-v- -69.26

37 -^-v- -69.62 36 -^-v- -69.62 35 -^-v- -69.62 34 -^-v- -69.63 33 -^-v- -69.64 32 -^-v- -69.65

31 -^-v- -69.76 30 -^-v- -69.77
29 -^-v- -69.78

28 -^-v- -172.5 27 -^-v- -172.5 26 -^-v- -172.5 25 -^-v- -172.5 24 -^-v- -172.5
23 -^-v- -172.5

22 -^-v- -173.0 21 -^-v- -173.0
20 -^-v- -173.0

19 -^-v- -230.0 18 -^-v- -230.0
17 -^-v- -230.0

16 -^-v- -382.1

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- -13068
2 -^-v- -13068
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 = -7776.6558733873 Hartrees