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.
Please note that your structure can't be well described by a single
Lewis structure, because of extensive delocalization.
Hybridization in the Best Lewis Structure
1. A bonding orbital for As1-O2 with 1.9614 electrons
__has 31.31% As 1 character in a sp1.64 hybrid
__has 68.69% O 2 character in a s0.69 p3 hybrid
2. A bonding orbital for As1-Cl3 with 1.9539 electrons
__has 33.55% As 1 character in a s0.81 p3 d0.09 hybrid
__has 66.45% Cl 3 character in a s0.35 p3 hybrid
3. A bonding orbital for As1-Cl4 with 1.9540 electrons
__has 33.56% As 1 character in a s0.82 p3 d0.09 hybrid
__has 66.44% Cl 4 character in a s0.35 p3 hybrid
4. A bonding orbital for As1-Cl5 with 1.9543 electrons
__has 33.54% As 1 character in a s0.82 p3 d0.09 hybrid
__has 66.46% Cl 5 character in a s0.36 p3 hybrid
35. A lone pair orbital for O2 with 1.9690 electrons
__made from a sp0.23 hybrid
36. A lone pair orbital for O2 with 1.8575 electrons
__made from a p-pi orbital ( 99.78% p 0.22% d)
37. A lone pair orbital for O2 with 1.8554 electrons
__made from a p-pi orbital ( 99.78% p 0.22% d)
38. A lone pair orbital for Cl3 with 1.9893 electrons
__made from a sp0.11 hybrid
39. A lone pair orbital for Cl3 with 1.9666 electrons
__made from a p3 hybrid
40. A lone pair orbital for Cl3 with 1.9625 electrons
__made from a p-pi orbital ( 99.95% p)
41. A lone pair orbital for Cl4 with 1.9893 electrons
__made from a sp0.12 hybrid
42. A lone pair orbital for Cl4 with 1.9667 electrons
__made from a p3 hybrid
43. A lone pair orbital for Cl4 with 1.9622 electrons
__made from a p-pi orbital ( 99.94% p)
44. A lone pair orbital for Cl5 with 1.9893 electrons
__made from a sp0.12 hybrid
45. A lone pair orbital for Cl5 with 1.9668 electrons
__made from a p3 hybrid
46. A lone pair orbital for Cl5 with 1.9619 electrons
__made from a p-pi orbital ( 99.94% p)
135. A antibonding orbital for As1-Cl3 with 0.1742 electrons
__has 66.45% As 1 character in a s0.81 p3 d0.09 hybrid
__has 33.55% Cl 3 character in a s0.35 p3 hybrid
136. A antibonding orbital for As1-Cl4 with 0.1738 electrons
__has 66.44% As 1 character in a s0.82 p3 d0.09 hybrid
__has 33.56% Cl 4 character in a s0.35 p3 hybrid
137. A antibonding orbital for As1-Cl5 with 0.1731 electrons
__has 66.46% As 1 character in a s0.82 p3 d0.09 hybrid
__has 33.54% Cl 5 character in a s0.36 p3 hybrid
-With core pairs on:A A A A A A A A A A A A A A O 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 4 Cl 5 Cl 5 Cl 5 Cl 5 Cl 5 -
Top of page.
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 As1-O2 with
the antibonding acceptor orbital, 135, for As1-Cl3 is 26.8 kJ/mol.
The interaction of bonding donor orbital, 1, for As1-O2 with
the antibonding acceptor orbital, 136, for As1-Cl4 is 27.0 kJ/mol.
The interaction of bonding donor orbital, 1, for As1-O2 with
the antibonding acceptor orbital, 137, for As1-Cl5 is 27.4 kJ/mol.
The interaction of bonding donor orbital, 2, for As1-Cl3 with
the antibonding acceptor orbital, 134, for As1-O2 is 31.7 kJ/mol.
The interaction of bonding donor orbital, 2, for As1-Cl3 with
the antibonding acceptor orbital, 136, for As1-Cl4 is 30.7 kJ/mol.
The interaction of bonding donor orbital, 2, for As1-Cl3 with
the antibonding acceptor orbital, 137, for As1-Cl5 is 30.6 kJ/mol.
The interaction of bonding donor orbital, 3, for As1-Cl4 with
the antibonding acceptor orbital, 134, for As1-O2 is 31.7 kJ/mol.
The interaction of bonding donor orbital, 3, for As1-Cl4 with
the antibonding acceptor orbital, 135, for As1-Cl3 is 30.8 kJ/mol.
The interaction of bonding donor orbital, 3, for As1-Cl4 with
the antibonding acceptor orbital, 137, for As1-Cl5 is 30.3 kJ/mol.
The interaction of bonding donor orbital, 4, for As1-Cl5 with
the antibonding acceptor orbital, 134, for As1-O2 is 31.5 kJ/mol.
The interaction of bonding donor orbital, 4, for As1-Cl5 with
the antibonding acceptor orbital, 135, for As1-Cl3 is 30.5 kJ/mol.
The interaction of bonding donor orbital, 4, for As1-Cl5 with
the antibonding acceptor orbital, 136, for As1-Cl4 is 30.2 kJ/mol.
The interaction of the second lone pair donor orbital, 36, for O2 with
the antibonding acceptor orbital, 136, for As1-Cl4 is 61.3 kJ/mol.
The interaction of the second lone pair donor orbital, 36, for O2 with
the antibonding acceptor orbital, 137, for As1-Cl5 is 117. kJ/mol.
The interaction of the third lone pair donor orbital, 37, for O2 with
the antibonding acceptor orbital, 135, for As1-Cl3 is 116. kJ/mol.
The interaction of the third lone pair donor orbital, 37, for O2 with
the antibonding acceptor orbital, 136, for As1-Cl4 is 64.0 kJ/mol.
The interaction of the second lone pair donor orbital, 39, for Cl3 with
the antibonding acceptor orbital, 134, for As1-O2 is 26.4 kJ/mol.
The interaction of the third lone pair donor orbital, 40, for Cl3 with
the antibonding acceptor orbital, 136, for As1-Cl4 is 21.7 kJ/mol.
The interaction of the third lone pair donor orbital, 40, for Cl3 with
the antibonding acceptor orbital, 137, for As1-Cl5 is 24.0 kJ/mol.
The interaction of the second lone pair donor orbital, 42, for Cl4 with
the antibonding acceptor orbital, 134, for As1-O2 is 26.2 kJ/mol.
The interaction of the third lone pair donor orbital, 43, for Cl4 with
the antibonding acceptor orbital, 135, for As1-Cl3 is 20.6 kJ/mol.
The interaction of the third lone pair donor orbital, 43, for Cl4 with
the antibonding acceptor orbital, 137, for As1-Cl5 is 25.3 kJ/mol.
The interaction of the second lone pair donor orbital, 45, for Cl5 with
the antibonding acceptor orbital, 134, for As1-O2 is 26.2 kJ/mol.
The interaction of the third lone pair donor orbital, 46, for Cl5 with
the antibonding acceptor orbital, 135, for As1-Cl3 is 22.0 kJ/mol.
The interaction of the third lone pair donor orbital, 46, for Cl5 with
the antibonding acceptor orbital, 136, for As1-Cl4 is 24.3 kJ/mol.
The interaction of antibonding donor orbital, 135, for As1-Cl3 with
the antibonding acceptor orbital, 134, for As1-O2 is 20.7 kJ/mol.
The interaction of antibonding donor orbital, 136, for As1-Cl4 with
the antibonding acceptor orbital, 134, for As1-O2 is 20.2 kJ/mol.
Top of page.
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.
50 ----- -0.730
49 ----- -2.257
48 ----- -2.289
47 ----- -5.297
46 -^-v- -8.121
45 -^-v- -8.132
44 -^-v- -8.629
43 -^-v- -8.951
42 -^-v- -8.963
41 -^-v- -9.289
40 -^-v- -9.391
39 -^-v- -9.402
38 -^-v- -11.25
37 -^-v- -12.04
36 -^-v- -12.06
35 -^-v- -15.99
34 -^-v- -21.42
33 -^-v- -21.43
32 -^-v- -22.35
31 -^-v- -24.94
30 -^-v- -46.38 29 -^-v- -46.39
28 -^-v- -46.46 27 -^-v- -46.46
26 -^-v- -46.47
25 -^-v- -136.9
24 -^-v- -137.0
23 -^-v- -137.0
22 -^-v- -188.1
21 -^-v- -191.5 20 -^-v- -191.5 19 -^-v- -191.5 18 -^-v- -191.5 17 -^-v- -191.5 16 -^-v- -191.5
15 -^-v- -191.8 14 -^-v- -191.8 13 -^-v- -191.9
12 -^-v- -249.9 11 -^-v- -249.9 10 -^-v- -249.9
9 -^-v- -507.6
8 -^-v- -1300.
7 -^-v- -1300.
6 -^-v- -1300.
5 -^-v- -1451.
4 -^-v- -2731. 3 -^-v- -2731. 2 -^-v- -2731.
1 -^-v- -11526
Top of page.
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 = -3691.7593946321 Hartrees
Top of page.
-> Return to Molecular Structure Page.
-> Return to Chemistry Home Page