## AsO- triplet ion

 AS1 = O2
The ion charge is -1. The multiplicity is 3.

## Atomic Charges and Dipole Moment

AS1 charge=-0.520
O2 charge=-0.479
with a dipole moment of 2.49982 Debye

## Bond Lengths:

between AS1 and O2: distance=1.750 ang___

## Bond Orders (Mulliken):

between AS1 and O2: order=1.350___

## 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

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

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

20. A lone pair orbital for O2 with 0.9980 electrons

-With core pairs on:A A A A A A A A A A A A A A O 2 -

## 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

## 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