## AsO- singlet

 AS1 - O2
The ion charge is -1.

## Atomic Charges and Dipole Moment

AS1 charge=-0.534
O2 charge=-0.465
with a dipole moment of 3.86414 Debye

## Bond Lengths:

between AS1 and O2: distance=1.747 ang___

## Bond Orders (Mulliken):

between AS1 and O2: order=1.374___

## 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-O2 with 2.0000 electrons
__has 22.61% As 1 character in a s0.52 p3 hybrid
__has 77.39% O 2 character in a s0.98 p3 hybrid

2. A bonding orbital for As1-O2 with 2.0000 electrons
__has 18.72% As 1 character in a p-pi orbital ( 97.90% p 2.10% d)
__has 81.28% O 2 character in a p-pi orbital ( 99.84% p 0.16% d)

18. A lone pair orbital for As1 with 1.9985 electrons

19. A lone pair orbital for As1 with 1.9860 electrons
__made from a p-pi orbital ( 99.82% p 0.18% d)

20. A lone pair orbital for O2 with 1.9971 electrons

21. A lone pair orbital for O2 with 1.9816 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 -

## 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.

25 ----- 10.09
24 ----- 9.609

23 ----- 5.311

22 ----- 2.054

21 -^-v- 2.800

20 -^-v- -0.798

19 -^-v- -1.523

18 -^-v- -1.701

17 -^-v- -6.856

16 -^-v- -15.97

15 -^-v- -35.58
14 -^-v- -35.60

13 -^-v- -35.76

12 -^-v- -36.00
11 -^-v- -36.06

10 -^-v- -126.1

9 -^-v- -126.4

8 -^-v- -126.6

7 -^-v- -177.4

6 -^-v- -499.6

5 -^-v- -1290. 4 -^-v- -1290.
3 -^-v- -1290.

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 = -2310.9615720253 Hartrees