AsCl3, arsenic trichloride

 CL3 \ AS1 - CL2 / 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= 0.352
CL2 charge=-0.117
CL3 charge=-0.117
CL4 charge=-0.118
with a dipole moment of 1.81489 Debye

Bond Lengths:

between AS1 and CL2: distance=2.239 ang___ between AS1 and CL3: distance=2.238 ang___
between AS1 and CL4: distance=2.239 ang___

Bond Angles:

for CL3-AS1-CL2: angle=100.4 deg___ for CL4-AS1-CL2: angle=100.1 deg___

Bond Orders (Mulliken):

between AS1 and CL2: order=1.030___ between AS1 and CL3: order=1.031___
between AS1 and CL4: order=1.030___

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-Cl2 with 1.9916 electrons
__has 29.04% As 1 character in a s0.21 p3 d0.06 hybrid
__has 70.96% Cl 2 character in a s0.41 p3 hybrid

2. A bonding orbital for As1-Cl3 with 1.9916 electrons
__has 29.04% As 1 character in a s0.21 p3 d0.06 hybrid
__has 70.96% Cl 3 character in a s0.41 p3 hybrid

3. A bonding orbital for As1-Cl4 with 1.9915 electrons
__has 29.05% As 1 character in a s0.21 p3 d0.06 hybrid
__has 70.95% Cl 4 character in a s0.41 p3 hybrid

33. A lone pair orbital for As1 with 1.9988 electrons

34. A lone pair orbital for Cl2 with 1.9977 electrons

35. A lone pair orbital for Cl2 with 1.9687 electrons
__made from a s0.10 p3 hybrid

36. A lone pair orbital for Cl2 with 1.9605 electrons
__made from a p-pi orbital ( 99.95% p)

37. A lone pair orbital for Cl3 with 1.9977 electrons

38. A lone pair orbital for Cl3 with 1.9686 electrons
__made from a s0.10 p3 hybrid

39. A lone pair orbital for Cl3 with 1.9606 electrons
__made from a p-pi orbital ( 99.95% p)

40. A lone pair orbital for Cl4 with 1.9977 electrons

41. A lone pair orbital for Cl4 with 1.9687 electrons
__made from a s0.10 p3 hybrid

42. A lone pair orbital for Cl4 with 1.9609 electrons
__made from a p-pi orbital ( 99.95% p)

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

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 the third lone pair donor orbital, 36, for Cl2 with the antibonding acceptor orbital, 117, for As1-Cl3 is 21.6 kJ/mol.

The interaction of the third lone pair donor orbital, 36, for Cl2 with the antibonding acceptor orbital, 118, for As1-Cl4 is 21.1 kJ/mol.

The interaction of the third lone pair donor orbital, 39, for Cl3 with the antibonding acceptor orbital, 116, for As1-Cl2 is 22.2 kJ/mol.

The interaction of the third lone pair donor orbital, 39, for Cl3 with the antibonding acceptor orbital, 118, for As1-Cl4 is 20.5 kJ/mol.

The interaction of the third lone pair donor orbital, 42, for Cl4 with the antibonding acceptor orbital, 116, for As1-Cl2 is 21.8 kJ/mol.

The interaction of the third lone pair donor orbital, 42, for Cl4 with the antibonding acceptor orbital, 117, for As1-Cl3 is 20.6 kJ/mol.

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.

46 ----- 3.165

45 ----- -3.097
44 ----- -3.111

43 ----- -3.471

42 -^-v- -7.755

41 -^-v- -7.996

40 -^-v- -8.191 39 -^-v- -8.200

38 -^-v- -8.742 37 -^-v- -8.746

36 -^-v- -9.927

35 -^-v- -11.05 34 -^-v- -11.06

33 -^-v- -15.88

32 -^-v- -20.65 31 -^-v- -20.66

30 -^-v- -21.91

29 -^-v- -45.15
28 -^-v- -45.19 27 -^-v- -45.19
26 -^-v- -45.28 25 -^-v- -45.28

24 -^-v- -135.7

23 -^-v- -135.8
22 -^-v- -135.8

21 -^-v- -186.9

20 -^-v- -190.7 19 -^-v- -190.7 18 -^-v- -190.7 17 -^-v- -190.7 16 -^-v- -190.8 15 -^-v- -190.8

14 -^-v- -191.0 13 -^-v- -191.0 12 -^-v- -191.0

11 -^-v- -249.1 10 -^-v- -249.1 9 -^-v- -249.1

8 -^-v- -1299.
7 -^-v- -1299.
6 -^-v- -1299.

5 -^-v- -1450.

4 -^-v- -2730. 3 -^-v- -2730. 2 -^-v- -2730.

1 -^-v- -11524

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 = -3616.5571714324 Hartrees