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 As1-Cl2 with 1.9916 electrons
__has 29.04% As 1 character in a s0.21 p3 d0.06 hybrid
__has 70.96% Cl 2 character in a s0.41 p3 hybrid
2. A bonding orbital for As1-Cl3 with 1.9916 electrons
__has 29.04% As 1 character in a s0.21 p3 d0.06 hybrid
__has 70.96% Cl 3 character in a s0.41 p3 hybrid
3. A bonding orbital for As1-Cl4 with 1.9915 electrons
__has 29.05% As 1 character in a s0.21 p3 d0.06 hybrid
__has 70.95% Cl 4 character in a s0.41 p3 hybrid
33. A lone pair orbital for As1 with 1.9988 electrons
__made from a sp0.23 hybrid
34. A lone pair orbital for Cl2 with 1.9977 electrons
__made from a sp0.18 hybrid
35. A lone pair orbital for Cl2 with 1.9687 electrons
__made from a s0.10 p3 hybrid
36. A lone pair orbital for Cl2 with 1.9605 electrons
__made from a p-pi orbital ( 99.95% p)
37. A lone pair orbital for Cl3 with 1.9977 electrons
__made from a sp0.18 hybrid
38. A lone pair orbital for Cl3 with 1.9686 electrons
__made from a s0.10 p3 hybrid
39. A lone pair orbital for Cl3 with 1.9606 electrons
__made from a p-pi orbital ( 99.95% p)
40. A lone pair orbital for Cl4 with 1.9977 electrons
__made from a sp0.18 hybrid
41. A lone pair orbital for Cl4 with 1.9687 electrons
__made from a s0.10 p3 hybrid
42. A lone pair orbital for Cl4 with 1.9609 electrons
__made from a p-pi orbital ( 99.95% p)
-With core pairs on:A A A A A A A A A A A A A A Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 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, 36, for Cl2 with
the antibonding acceptor orbital, 117, for As1-Cl3 is 21.6 kJ/mol.
The interaction of the third lone pair donor orbital, 36, for Cl2 with
the antibonding acceptor orbital, 118, for As1-Cl4 is 21.1 kJ/mol.
The interaction of the third lone pair donor orbital, 39, for Cl3 with
the antibonding acceptor orbital, 116, for As1-Cl2 is 22.2 kJ/mol.
The interaction of the third lone pair donor orbital, 39, for Cl3 with
the antibonding acceptor orbital, 118, for As1-Cl4 is 20.5 kJ/mol.
The interaction of the third lone pair donor orbital, 42, for Cl4 with
the antibonding acceptor orbital, 116, for As1-Cl2 is 21.8 kJ/mol.
The interaction of the third lone pair donor orbital, 42, for Cl4 with
the antibonding acceptor orbital, 117, for As1-Cl3 is 20.6 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.
46 ----- 3.165
45 ----- -3.097
44 ----- -3.111
43 ----- -3.471
42 -^-v- -7.755
41 -^-v- -7.996
40 -^-v- -8.191 39 -^-v- -8.200
38 -^-v- -8.742 37 -^-v- -8.746
36 -^-v- -9.927
35 -^-v- -11.05 34 -^-v- -11.06
33 -^-v- -15.88
32 -^-v- -20.65 31 -^-v- -20.66
30 -^-v- -21.91
29 -^-v- -45.15
28 -^-v- -45.19 27 -^-v- -45.19
26 -^-v- -45.28 25 -^-v- -45.28
24 -^-v- -135.7
23 -^-v- -135.8
22 -^-v- -135.8
21 -^-v- -186.9
20 -^-v- -190.7 19 -^-v- -190.7 18 -^-v- -190.7 17 -^-v- -190.7 16 -^-v- -190.8 15 -^-v- -190.8
14 -^-v- -191.0 13 -^-v- -191.0 12 -^-v- -191.0
11 -^-v- -249.1 10 -^-v- -249.1 9 -^-v- -249.1
8 -^-v- -1299.
7 -^-v- -1299.
6 -^-v- -1299.
5 -^-v- -1450.
4 -^-v- -2730. 3 -^-v- -2730. 2 -^-v- -2730.
1 -^-v- -11524
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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 = -3616.5571714324 Hartrees
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