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.
The Lewis structure is built for the up and down electrons,
separately. Note that the up and down structures can be very
different.
Hybridization in the Best Lewis Structure
Down Electrons
1. A bonding orbital for As1-O2 with 1.0000 electrons
__has 21.76% As 1 character in a s0.48 p3 hybrid
__has 78.24% O 2 character in a s0.86 p3 hybrid
17. A lone pair orbital for As1 with 0.9995 electrons
__made from a sp0.10 hybrid
18. A lone pair orbital for As1 with 0.9950 electrons
__made from a p-pi orbital ( 99.74% p 0.26% d)
19. A lone pair orbital for As1 with 0.9950 electrons
__made from a p-pi orbital ( 99.74% p 0.26% d)
20. A lone pair orbital for O2 with 0.9989 electrons
__made from a sp0.28 hybrid
21. A lone pair orbital for O2 with 0.9936 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
22. A lone pair orbital for O2 with 0.9936 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
-With core pairs on:A A A A A A A A A A A A A A O 2 -
Up Electrons
1. A bonding orbital for As1-O2 with 1.0000 electrons
__has 24.67% As 1 character in a s0.62 p3 hybrid
__has 75.33% O 2 character in a sp2.91 hybrid
2. A bonding orbital for As1-O2 with 1.0000 electrons
__has 16.72% As 1 character in a p-pi orbital ( 97.33% p 2.67% d)
__has 83.28% O 2 character in a p-pi orbital ( 99.85% p 0.15% d)
3. A bonding orbital for As1-O2 with 1.0000 electrons
__has 16.72% As 1 character in a p-pi orbital ( 97.33% p 2.67% d)
__has 83.28% O 2 character in a p-pi orbital ( 99.85% p 0.15% d)
19. A lone pair orbital for As1 with 0.9988 electrons
__made from a sp0.16 hybrid
20. A lone pair orbital for O2 with 0.9980 electrons
__made from a sp0.33 hybrid
-With core pairs on:A A A A A A A A A A A A A A O 2 -
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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.
Only the spin up electron orbital energies are given.
26 ----- 9.866
25 ----- 9.599 24 ----- 9.598
23 ----- 5.135
22 -^--- 1.999 21 -^--- 1.996
20 -^-v- -1.464 19 -^-v- -1.469
18 -^-v- -1.884
17 -^-v- -7.144
16 -^-v- -16.19
15 -^-v- -35.64 14 -^-v- -35.64
13 -^-v- -35.67 12 -^-v- -35.67
11 -^-v- -35.75
10 -^-v- -126.2 9 -^-v- -126.2
8 -^-v- -126.2
7 -^-v- -177.3
6 -^-v- -499.6
5 -^-v- -1289.
4 -^-v- -1289. 3 -^-v- -1289.
2 -^-v- -1440.
1 -^-v- -11515
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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 = -2310.9963722378 Hartrees
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