AsOCl3, arsonylchloride

CL3
\
CL5 - AS1 = O2
/
CL4
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=-0.041
O2 charge=-0.148
CL3 charge= 0.063
CL4 charge= 0.063
CL5 charge= 0.063
with a dipole moment of 1.97393 Debye

Bond Lengths:

between AS1 and O2: distance=1.642 ang___ between AS1 and CL3: distance=2.199 ang___
between AS1 and CL4: distance=2.199 ang___ between AS1 and CL5: distance=2.198 ang___
between O2 and CL3: distance=3.274 ang___ between O2 and CL4: distance=3.267 ang___
between O2 and CL5: distance=3.255 ang___

Bond Angles:

for CL3-AS1-O2: angle=116.1 deg___ for CL4-AS1-O2: angle=115.7 deg___
for CL5-AS1-O2: angle=115.1 deg___

Top of page.

Bond Orders (Mulliken):

between AS1 and O2: order=1.752___ between AS1 and CL3: order=1.011___
between AS1 and CL4: order=1.011___ between AS1 and CL5: order=1.013___
between O2 and CL3: order=0.063___ between O2 and CL4: order=0.063___
between O2 and CL5: order=0.063___

Top of page.

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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

Hybridization in the Best Lewis Structure

1. A bonding orbital for As1-O2 with 1.9614 electrons
__has 31.31% As 1 character in a sp1.64 hybrid
__has 68.69% O 2 character in a s0.69 p3 hybrid

2. A bonding orbital for As1-Cl3 with 1.9539 electrons
__has 33.55% As 1 character in a s0.81 p3 d0.09 hybrid
__has 66.45% Cl 3 character in a s0.35 p3 hybrid

3. A bonding orbital for As1-Cl4 with 1.9540 electrons
__has 33.56% As 1 character in a s0.82 p3 d0.09 hybrid
__has 66.44% Cl 4 character in a s0.35 p3 hybrid

4. A bonding orbital for As1-Cl5 with 1.9543 electrons
__has 33.54% As 1 character in a s0.82 p3 d0.09 hybrid
__has 66.46% Cl 5 character in a s0.36 p3 hybrid

35. A lone pair orbital for O2 with 1.9690 electrons
__made from a sp0.23 hybrid

36. A lone pair orbital for O2 with 1.8575 electrons
__made from a p-pi orbital ( 99.78% p 0.22% d)

37. A lone pair orbital for O2 with 1.8554 electrons
__made from a p-pi orbital ( 99.78% p 0.22% d)

38. A lone pair orbital for Cl3 with 1.9893 electrons
__made from a sp0.11 hybrid

39. A lone pair orbital for Cl3 with 1.9666 electrons
__made from a p3 hybrid

40. A lone pair orbital for Cl3 with 1.9625 electrons
__made from a p-pi orbital ( 99.95% p)

41. A lone pair orbital for Cl4 with 1.9893 electrons
__made from a sp0.12 hybrid

42. A lone pair orbital for Cl4 with 1.9667 electrons
__made from a p3 hybrid

43. A lone pair orbital for Cl4 with 1.9622 electrons
__made from a p-pi orbital ( 99.94% p)

44. A lone pair orbital for Cl5 with 1.9893 electrons
__made from a sp0.12 hybrid

45. A lone pair orbital for Cl5 with 1.9668 electrons
__made from a p3 hybrid

46. A lone pair orbital for Cl5 with 1.9619 electrons
__made from a p-pi orbital ( 99.94% p)

135. A antibonding orbital for As1-Cl3 with 0.1742 electrons
__has 66.45% As 1 character in a s0.81 p3 d0.09 hybrid
__has 33.55% Cl 3 character in a s0.35 p3 hybrid

136. A antibonding orbital for As1-Cl4 with 0.1738 electrons
__has 66.44% As 1 character in a s0.82 p3 d0.09 hybrid
__has 33.56% Cl 4 character in a s0.35 p3 hybrid

137. A antibonding orbital for As1-Cl5 with 0.1731 electrons
__has 66.46% As 1 character in a s0.82 p3 d0.09 hybrid
__has 33.54% Cl 5 character in a s0.36 p3 hybrid

-With core pairs on:A A A A A A A A A A A A A A O 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 4 Cl 5 Cl 5 Cl 5 Cl 5 Cl 5 -

Top of page.

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.

The interaction of bonding donor orbital, 1, for As1-O2 with the antibonding acceptor orbital, 135, for As1-Cl3 is 26.8 kJ/mol.

The interaction of bonding donor orbital, 1, for As1-O2 with the antibonding acceptor orbital, 136, for As1-Cl4 is 27.0 kJ/mol.

The interaction of bonding donor orbital, 1, for As1-O2 with the antibonding acceptor orbital, 137, for As1-Cl5 is 27.4 kJ/mol.

The interaction of bonding donor orbital, 2, for As1-Cl3 with the antibonding acceptor orbital, 134, for As1-O2 is 31.7 kJ/mol.

The interaction of bonding donor orbital, 2, for As1-Cl3 with the antibonding acceptor orbital, 136, for As1-Cl4 is 30.7 kJ/mol.

The interaction of bonding donor orbital, 2, for As1-Cl3 with the antibonding acceptor orbital, 137, for As1-Cl5 is 30.6 kJ/mol.

The interaction of bonding donor orbital, 3, for As1-Cl4 with the antibonding acceptor orbital, 134, for As1-O2 is 31.7 kJ/mol.

The interaction of bonding donor orbital, 3, for As1-Cl4 with the antibonding acceptor orbital, 135, for As1-Cl3 is 30.8 kJ/mol.

The interaction of bonding donor orbital, 3, for As1-Cl4 with the antibonding acceptor orbital, 137, for As1-Cl5 is 30.3 kJ/mol.

The interaction of bonding donor orbital, 4, for As1-Cl5 with the antibonding acceptor orbital, 134, for As1-O2 is 31.5 kJ/mol.

The interaction of bonding donor orbital, 4, for As1-Cl5 with the antibonding acceptor orbital, 135, for As1-Cl3 is 30.5 kJ/mol.

The interaction of bonding donor orbital, 4, for As1-Cl5 with the antibonding acceptor orbital, 136, for As1-Cl4 is 30.2 kJ/mol.

The interaction of the second lone pair donor orbital, 36, for O2 with the antibonding acceptor orbital, 136, for As1-Cl4 is 61.3 kJ/mol.

The interaction of the second lone pair donor orbital, 36, for O2 with the antibonding acceptor orbital, 137, for As1-Cl5 is 117. kJ/mol.

The interaction of the third lone pair donor orbital, 37, for O2 with the antibonding acceptor orbital, 135, for As1-Cl3 is 116. kJ/mol.

The interaction of the third lone pair donor orbital, 37, for O2 with the antibonding acceptor orbital, 136, for As1-Cl4 is 64.0 kJ/mol.

The interaction of the second lone pair donor orbital, 39, for Cl3 with the antibonding acceptor orbital, 134, for As1-O2 is 26.4 kJ/mol.

The interaction of the third lone pair donor orbital, 40, for Cl3 with the antibonding acceptor orbital, 136, for As1-Cl4 is 21.7 kJ/mol.

The interaction of the third lone pair donor orbital, 40, for Cl3 with the antibonding acceptor orbital, 137, for As1-Cl5 is 24.0 kJ/mol.

The interaction of the second lone pair donor orbital, 42, for Cl4 with the antibonding acceptor orbital, 134, for As1-O2 is 26.2 kJ/mol.

The interaction of the third lone pair donor orbital, 43, for Cl4 with the antibonding acceptor orbital, 135, for As1-Cl3 is 20.6 kJ/mol.

The interaction of the third lone pair donor orbital, 43, for Cl4 with the antibonding acceptor orbital, 137, for As1-Cl5 is 25.3 kJ/mol.

The interaction of the second lone pair donor orbital, 45, for Cl5 with the antibonding acceptor orbital, 134, for As1-O2 is 26.2 kJ/mol.

The interaction of the third lone pair donor orbital, 46, for Cl5 with the antibonding acceptor orbital, 135, for As1-Cl3 is 22.0 kJ/mol.

The interaction of the third lone pair donor orbital, 46, for Cl5 with the antibonding acceptor orbital, 136, for As1-Cl4 is 24.3 kJ/mol.

The interaction of antibonding donor orbital, 135, for As1-Cl3 with the antibonding acceptor orbital, 134, for As1-O2 is 20.7 kJ/mol.

The interaction of antibonding donor orbital, 136, for As1-Cl4 with the antibonding acceptor orbital, 134, for As1-O2 is 20.2 kJ/mol.

Top of page.

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.

50 ----- -0.730


49 ----- -2.257
48 ----- -2.289


47 ----- -5.297


46 -^-v- -8.121
45 -^-v- -8.132

44 -^-v- -8.629

43 -^-v- -8.951
42 -^-v- -8.963

41 -^-v- -9.289

40 -^-v- -9.391
39 -^-v- -9.402


38 -^-v- -11.25

37 -^-v- -12.04
36 -^-v- -12.06


35 -^-v- -15.99


34 -^-v- -21.42
33 -^-v- -21.43

32 -^-v- -22.35


31 -^-v- -24.94


30 -^-v- -46.38 29 -^-v- -46.39
28 -^-v- -46.46 27 -^-v- -46.46
26 -^-v- -46.47


25 -^-v- -136.9
24 -^-v- -137.0
23 -^-v- -137.0


22 -^-v- -188.1


21 -^-v- -191.5 20 -^-v- -191.5 19 -^-v- -191.5 18 -^-v- -191.5 17 -^-v- -191.5 16 -^-v- -191.5

15 -^-v- -191.8 14 -^-v- -191.8 13 -^-v- -191.9


12 -^-v- -249.9 11 -^-v- -249.9 10 -^-v- -249.9


9 -^-v- -507.6


8 -^-v- -1300.
7 -^-v- -1300.
6 -^-v- -1300.


5 -^-v- -1451.


4 -^-v- -2731. 3 -^-v- -2731. 2 -^-v- -2731.


1 -^-v- -11526

Top of page.

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 = -3691.7593946321 Hartrees

Top of page.

-> Return to Molecular Structure Page. -> Return to Chemistry Home Page