As4 planar

AS4 - AS3
| |
AS1 - AS2
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

AS1 charge= 0.000
AS2 charge=-0.000
AS3 charge= 0.001
AS4 charge=-0.001
with a dipole moment of 0.01165 Debye

Bond Lengths:

between AS1 and AS2: distance=2.327 ang___ between AS1 and AS3: distance=3.479 ang___
between AS1 and AS4: distance=2.577 ang___ between AS2 and AS3: distance=2.580 ang___
between AS2 and AS4: distance=3.467 ang___ between AS3 and AS4: distance=2.327 ang___

Bond Angles:

for AS3-AS2-AS1: angle=90.15 deg___ for AS4-AS1-AS2: angle=89.84 deg___

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Bond Orders (Mulliken):

between AS1 and AS2: order=1.768___ between AS1 and AS3: order=0.053___
between AS1 and AS4: order=0.745___ between AS2 and AS3: order=0.745___
between AS2 and AS4: order=0.053___ between AS3 and AS4: order=1.768___

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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-As2 with 1.9984 electrons
__has 50.16% As 1 character in a p-pi orbital ( 99.03% p 0.97% d)
__has 49.84% As 2 character in a p-pi orbital ( 99.03% p 0.97% d)

2. A bonding orbital for As1-As2 with 1.9926 electrons
__has 49.99% As 1 character in a s0.48 p3 hybrid
__has 50.01% As 2 character in a s0.48 p3 hybrid

3. A bonding orbital for As1-As4 with 1.9922 electrons
__has 49.99% As 1 character in a s0.26 p3 hybrid
__has 50.01% As 4 character in a s0.26 p3 hybrid

4. A bonding orbital for As2-As3 with 1.9922 electrons
__has 50.01% As 2 character in a s0.26 p3 hybrid
__has 49.99% As 3 character in a s0.26 p3 hybrid

5. A bonding orbital for As3-As4 with 1.9984 electrons
__has 50.15% As 3 character in a p-pi orbital ( 99.03% p 0.97% d)
__has 49.85% As 4 character in a p-pi orbital ( 99.02% p 0.98% d)

6. A bonding orbital for As3-As4 with 1.9926 electrons
__has 49.98% As 3 character in a s0.48 p3 hybrid
__has 50.02% As 4 character in a s0.48 p3 hybrid

63. A lone pair orbital for As1 with 1.9972 electrons
__made from a sp0.27 hybrid

64. A lone pair orbital for As2 with 1.9973 electrons
__made from a sp0.27 hybrid

65. A lone pair orbital for As3 with 1.9972 electrons
__made from a sp0.27 hybrid

66. A lone pair orbital for As4 with 1.9973 electrons
__made from a sp0.27 hybrid

-With core pairs on:A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A -

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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.

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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.

70 ----- -1.806


69 ----- -3.115
68 ----- -3.137


67 ----- -4.847

66 -^-v- -5.527

65 -^-v- -5.642

64 -^-v- -6.134


63 -^-v- -7.249

62 -^-v- -7.565

61 -^-v- -8.295


60 -^-v- -11.65


59 -^-v- -14.06


58 -^-v- -15.16


57 -^-v- -17.28


56 -^-v- -42.35
55 -^-v- -42.37 54 -^-v- -42.37
53 -^-v- -42.40
52 -^-v- -42.41 51 -^-v- -42.42 50 -^-v- -42.42
49 -^-v- -42.44 48 -^-v- -42.45 47 -^-v- -42.45
46 -^-v- -42.47 45 -^-v- -42.47 44 -^-v- -42.47
43 -^-v- -42.49
42 -^-v- -42.50 41 -^-v- -42.51 40 -^-v- -42.51 39 -^-v- -42.51
38 -^-v- -42.54 37 -^-v- -42.54


36 -^-v- -132.9 35 -^-v- -132.9 34 -^-v- -132.9 33 -^-v- -132.9
32 -^-v- -133.0 31 -^-v- -133.0 30 -^-v- -133.0 29 -^-v- -133.0
28 -^-v- -133.1 27 -^-v- -133.1 26 -^-v- -133.1 25 -^-v- -133.1


24 -^-v- -184.1 23 -^-v- -184.1 22 -^-v- -184.1 21 -^-v- -184.1


20 -^-v- -1296. 19 -^-v- -1296. 18 -^-v- -1296. 17 -^-v- -1296.
16 -^-v- -1296. 15 -^-v- -1296. 14 -^-v- -1296. 13 -^-v- -1296.
12 -^-v- -1296. 11 -^-v- -1296. 10 -^-v- -1296. 9 -^-v- -1296.


8 -^-v- -1447. 7 -^-v- -1447. 6 -^-v- -1447. 5 -^-v- -1447.


4 -^-v- -11522 3 -^-v- -11522 2 -^-v- -11522 1 -^-v- -11522

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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 = -8942.9891633170 Hartrees

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