## Al2Cl6

 Cl3 Cl8 \ / Al1 - Cl5 - Al2 / \ / \ Cl4 Cl7 Cl6
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

AL1 charge= 0.525
AL2 charge= 0.546
CL3 charge=-0.209
CL4 charge=-0.216
CL5 charge=-0.104
CL6 charge=-0.222
CL7 charge=-0.102
CL8 charge=-0.215
with a dipole moment of 0.49867 Debye

## Bond Lengths:

between AL1 and CL3: distance=2.104 ang___ between AL1 and CL4: distance=2.106 ang___
between AL1 and CL5: distance=2.304 ang___ between AL1 and CL7: distance=2.314 ang___
between AL2 and CL5: distance=2.303 ang___ between AL2 and CL6: distance=2.105 ang___
between AL2 and CL7: distance=2.298 ang___ between AL2 and CL8: distance=2.104 ang___
between CL3 and CL4: distance=3.655 ang___ between CL4 and CL7: distance=3.701 ang___
between CL6 and CL8: distance=3.703 ang___

## Bond Angles:

for CL3-AL1-AL2: angle=128.8 deg___ for CL4-AL1-AL2: angle=110.6 deg___
for CL5-AL1-AL2: angle=45.35 deg___ for CL6-AL2-AL1: angle=109.0 deg___
for CL7-AL2-AL1: angle=45.61 deg___ for CL8-AL2-AL1: angle=127.6 deg___

## Bond Orders (Mulliken):

between AL1 and CL3: order=1.157___ between AL1 and CL4: order=1.193___
between AL1 and CL5: order=0.645___ between AL1 and CL7: order=0.681___
between AL2 and CL5: order=0.670___ between AL2 and CL6: order=1.205___
between AL2 and CL7: order=0.654___ between AL2 and CL8: order=1.163___
between CL3 and CL4: order=-0.069___ between CL4 and CL7: order=-0.054___
between CL6 and CL8: order=-0.075___

## 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 Al1-Cl3 with 1.9866 electrons
__has 18.26% Al 1 character in a sp2.22 d0.07 hybrid
__has 81.74% Cl 3 character in a sp2.23 hybrid

2. A bonding orbital for Al1-Cl4 with 1.9857 electrons
__has 18.28% Al 1 character in a sp2.24 d0.07 hybrid
__has 81.72% Cl 4 character in a sp2.25 hybrid

3. A bonding orbital for Al1-Cl5 with 1.9734 electrons
__has 13.02% Al 1 character in a s0.76 p3 d0.12 hybrid
__has 86.98% Cl 5 character in a s0.86 p3 hybrid

4. A bonding orbital for Al1-Cl7 with 1.9733 electrons
__has 13.05% Al 1 character in a s0.77 p3 d0.12 hybrid
__has 86.95% Cl 7 character in a s0.83 p3 hybrid

5. A bonding orbital for Al2-Cl5 with 1.9737 electrons
__has 13.06% Al 2 character in a s0.76 p3 d0.12 hybrid
__has 86.94% Cl 5 character in a s0.86 p3 hybrid

6. A bonding orbital for Al2-Cl6 with 1.9858 electrons
__has 18.34% Al 2 character in a sp2.24 d0.07 hybrid
__has 81.66% Cl 6 character in a sp2.24 hybrid

7. A bonding orbital for Al2-Cl7 with 1.9741 electrons
__has 13.04% Al 2 character in a s0.76 p3 d0.12 hybrid
__has 86.96% Cl 7 character in a s0.88 p3 hybrid

8. A bonding orbital for Al2-Cl8 with 1.9867 electrons
__has 18.33% Al 2 character in a sp2.21 d0.07 hybrid
__has 81.67% Cl 8 character in a sp2.23 hybrid

49. A lone pair orbital for Cl3 with 1.9839 electrons

50. A lone pair orbital for Cl3 with 1.9458 electrons

51. A lone pair orbital for Cl3 with 1.9403 electrons

52. A lone pair orbital for Cl4 with 1.9840 electrons

53. A lone pair orbital for Cl4 with 1.9453 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

54. A lone pair orbital for Cl4 with 1.9404 electrons

55. A lone pair orbital for Cl5 with 1.9849 electrons

56. A lone pair orbital for Cl5 with 1.9599 electrons

57. A lone pair orbital for Cl6 with 1.9841 electrons

58. A lone pair orbital for Cl6 with 1.9436 electrons

59. A lone pair orbital for Cl6 with 1.9417 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

60. A lone pair orbital for Cl7 with 1.9850 electrons

61. A lone pair orbital for Cl7 with 1.9595 electrons

62. A lone pair orbital for Cl8 with 1.9839 electrons

63. A lone pair orbital for Cl8 with 1.9447 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

64. A lone pair orbital for Cl8 with 1.9411 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

-With core pairs on:Al 1 Al 1 Al 1 Al 1 Al 1 Al 2 Al 2 Al 2 Al 2 Al 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 Cl 6 Cl 6 Cl 6 Cl 6 Cl 6 Cl 7 Cl 7 Cl 7 Cl 7 Cl 7 Cl 8 Cl 8 Cl 8 Cl 8 Cl 8 -

#### 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 second lone pair donor orbital, 50, for Cl3 with the antibonding acceptor orbital, 242, for Al1-Cl4 is 36.1 kJ/mol.

The interaction of the second lone pair donor orbital, 50, for Cl3 with the antibonding acceptor orbital, 244, for Al1-Cl7 is 31.2 kJ/mol.

The interaction of the third lone pair donor orbital, 51, for Cl3 with the antibonding acceptor orbital, 243, for Al1-Cl5 is 48.2 kJ/mol.

The interaction of the third lone pair donor orbital, 51, for Cl3 with the antibonding acceptor orbital, 244, for Al1-Cl7 is 22.8 kJ/mol.

The interaction of the second lone pair donor orbital, 53, for Cl4 with the antibonding acceptor orbital, 241, for Al1-Cl3 is 33.2 kJ/mol.

The interaction of the second lone pair donor orbital, 53, for Cl4 with the antibonding acceptor orbital, 243, for Al1-Cl5 is 39.6 kJ/mol.

The interaction of the third lone pair donor orbital, 54, for Cl4 with the antibonding acceptor orbital, 244, for Al1-Cl7 is 53.3 kJ/mol.

The interaction of the second lone pair donor orbital, 58, for Cl6 with the antibonding acceptor orbital, 247, for Al2-Cl7 is 24.3 kJ/mol.

The interaction of the second lone pair donor orbital, 58, for Cl6 with the antibonding acceptor orbital, 248, for Al2-Cl8 is 39.8 kJ/mol.

The interaction of the third lone pair donor orbital, 59, for Cl6 with the antibonding acceptor orbital, 245, for Al2-Cl5 is 42.3 kJ/mol.

The interaction of the third lone pair donor orbital, 59, for Cl6 with the antibonding acceptor orbital, 247, for Al2-Cl7 is 30.1 kJ/mol.

The interaction of the second lone pair donor orbital, 63, for Cl8 with the antibonding acceptor orbital, 246, for Al2-Cl6 is 38.7 kJ/mol.

The interaction of the third lone pair donor orbital, 64, for Cl8 with the antibonding acceptor orbital, 245, for Al2-Cl5 is 35.5 kJ/mol.

The interaction of the third lone pair donor orbital, 64, for Cl8 with the antibonding acceptor orbital, 247, for Al2-Cl7 is 37.4 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.

68 ----- -0.697

67 ----- -1.807

66 ----- -2.258

65 ----- -2.645

64 -^-v- -8.306
63 -^-v- -8.365
62 -^-v- -8.425

61 -^-v- -8.569
60 -^-v- -8.634

59 -^-v- -8.751

58 -^-v- -8.863
57 -^-v- -8.883

56 -^-v- -9.577

55 -^-v- -9.828

54 -^-v- -10.08

53 -^-v- -10.29
52 -^-v- -10.38

51 -^-v- -10.82
50 -^-v- -10.91

49 -^-v- -11.60

48 -^-v- -12.77

47 -^-v- -12.88

46 -^-v- -20.63
45 -^-v- -20.66

44 -^-v- -20.85
43 -^-v- -20.92

42 -^-v- -22.08

41 -^-v- -22.70

40 -^-v- -71.73
39 -^-v- -71.75

38 -^-v- -71.89 37 -^-v- -71.89
36 -^-v- -71.96
35 -^-v- -71.99

34 -^-v- -109.0
33 -^-v- -109.1

32 -^-v- -190.6
31 -^-v- -190.6 30 -^-v- -190.6
29 -^-v- -190.6 28 -^-v- -190.6
27 -^-v- -190.6 26 -^-v- -190.6 25 -^-v- -190.6
24 -^-v- -190.7
23 -^-v- -190.7
22 -^-v- -190.8
21 -^-v- -190.8

20 -^-v- -192.1
19 -^-v- -192.1
18 -^-v- -192.2
17 -^-v- -192.2
16 -^-v- -192.3
15 -^-v- -192.3

14 -^-v- -248.9
13 -^-v- -248.9
12 -^-v- -249.0
11 -^-v- -249.0

10 -^-v- -250.5
9 -^-v- -250.5

8 -^-v- -1503.
7 -^-v- -1503.

6 -^-v- -2730.
5 -^-v- -2730.
4 -^-v- -2730.
3 -^-v- -2730.

2 -^-v- -2731.
1 -^-v- -2731.

## 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 = -3246.8064208837 Hartrees