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Tell me about the atomic charges, dipole moment,
bond lengths,
angles,
bond orders,
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1. A bonding orbital for As1-O2 with 2.0000 electrons
2. A bonding orbital for As1-O2 with 2.0000 electrons
18. A lone pair orbital for As1 with 1.9985 electrons
19. A lone pair orbital for As1 with 1.9860 electrons
20. A lone pair orbital for O2 with 1.9971 electrons
21. A lone pair orbital for O2 with 1.9816 electrons
-With core pairs on:A A A A A A A A A A A A A A O 2 -
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25 ----- 10.09
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Total electronic energy = -2310.9615720253 Hartrees
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
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
__has 22.61% As 1 character in a s0.52 p3 hybrid
__has 77.39% O 2 character in a s0.98 p3 hybrid
__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)
__made from a sp0.12 hybrid
__made from a p-pi orbital ( 99.82% p 0.18% d)
__made from a sp0.32 hybrid
__made from a p-pi orbital ( 99.92% p 0.08% d)
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.
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.