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
__made from a sp0.31 hybrid
52. A lone pair orbital for Br2 with 1.9981 electrons
__made from a sp0.17 hybrid
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
__made from a p3 hybrid
55. A lone pair orbital for Br3 with 1.9981 electrons
__made from a sp0.17 hybrid
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
__made from a sp0.17 hybrid
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 -
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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 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.
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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.
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
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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 = -8063.4357422100 Hartrees
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