## Ga2Cl6

 CL3 CL5 CL6 \ / \ / GA1 GA2 / \ / \ CL4 CL7 CL8
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

GA1 charge=-0.014
GA2 charge= 0.000
CL3 charge=-0.043
CL4 charge=-0.041
CL5 charge= 0.094
CL6 charge=-0.046
CL7 charge= 0.094
CL8 charge=-0.043
with a dipole moment of 0.09261 Debye

## Bond Lengths:

between GA1 and GA2: distance=3.364 ang___ between GA1 and CL3: distance=2.157 ang___
between GA1 and CL4: distance=2.158 ang___ between GA1 and CL5: distance=2.361 ang___
between GA1 and CL6: distance=4.699 ang___ between GA1 and CL7: distance=2.369 ang___
between GA1 and CL8: distance=4.801 ang___ between GA2 and CL3: distance=4.789 ang___
between GA2 and CL4: distance=4.758 ang___ between GA2 and CL5: distance=2.367 ang___
between GA2 and CL6: distance=2.156 ang___ between GA2 and CL7: distance=2.354 ang___
between GA2 and CL8: distance=2.157 ang___ between CL3 and CL5: distance=3.683 ang___
between CL3 and CL7: distance=3.690 ang___ between CL4 and CL5: distance=3.681 ang___
between CL4 and CL7: distance=3.732 ang___ between CL5 and CL6: distance=3.682 ang___
between CL5 and CL7: distance=3.318 ang___ between CL5 and CL8: distance=3.714 ang___
between CL6 and CL7: distance=3.646 ang___ between CL7 and CL8: distance=3.665 ang___

## Bond Angles:

for CL3-GA1-GA2: angle=118.6 deg___ for CL4-GA1-GA2: angle=117.3 deg___
for CL5-GA1-GA2: angle=44.72 deg___ for CL6-GA2-GA1: angle=114.9 deg___
for CL7-GA2-GA1: angle=44.75 deg___ for CL8-GA2-GA1: angle=119.1 deg___

## Bond Orders (Mulliken):

between GA1 and GA2: order=0.056___ between GA1 and CL3: order=0.940___
between GA1 and CL4: order=0.946___ between GA1 and CL5: order=0.558___
between GA1 and CL6: order=0.071___ between GA1 and CL7: order=0.570___
between GA1 and CL8: order=0.058___ between GA2 and CL3: order=0.063___
between GA2 and CL4: order=0.061___ between GA2 and CL5: order=0.567___
between GA2 and CL6: order=0.933___ between GA2 and CL7: order=0.555___
between GA2 and CL8: order=0.945___ between CL3 and CL5: order=0.104___
between CL3 and CL7: order=0.105___ between CL4 and CL5: order=0.099___
between CL4 and CL7: order=0.095___ between CL5 and CL6: order=0.102___
between CL5 and CL7: order=0.125___ between CL5 and CL8: order=0.100___
between CL6 and CL7: order=0.104___ between CL7 and CL8: order=0.104___

## 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 Ga1-Cl3 with 1.9629 electrons
__has 19.50% Ga 1 character in a sp2.27 hybrid
__has 80.50% Cl 3 character in a s0.89 p3 hybrid

2. A bonding orbital for Ga1-Cl4 with 1.9628 electrons
__has 19.56% Ga 1 character in a sp2.25 hybrid
__has 80.44% Cl 4 character in a s0.89 p3 hybrid

3. A bonding orbital for Ga1-Cl5 with 1.9621 electrons
__has 12.04% Ga 1 character in a s0.74 p3 hybrid
__has 87.96% Cl 5 character in a s0.80 p3 hybrid

4. A bonding orbital for Ga1-Cl7 with 1.9619 electrons
__has 12.09% Ga 1 character in a s0.75 p3 hybrid
__has 87.91% Cl 7 character in a s0.77 p3 hybrid

5. A bonding orbital for Ga2-Cl5 with 1.9623 electrons
__has 12.08% Ga 2 character in a s0.74 p3 hybrid
__has 87.92% Cl 5 character in a s0.78 p3 hybrid

6. A bonding orbital for Ga2-Cl6 with 1.9627 electrons
__has 19.53% Ga 2 character in a sp2.26 hybrid
__has 80.47% Cl 6 character in a s0.89 p3 hybrid

7. A bonding orbital for Ga2-Cl7 with 1.9624 electrons
__has 12.03% Ga 2 character in a s0.73 p3 hybrid
__has 87.97% Cl 7 character in a s0.81 p3 hybrid

8. A bonding orbital for Ga2-Cl8 with 1.9630 electrons
__has 19.62% Ga 2 character in a sp2.24 hybrid
__has 80.38% Cl 8 character in a s0.89 p3 hybrid

67. A lone pair orbital for Cl3 with 1.9794 electrons
__made from a sp0.29 hybrid

68. A lone pair orbital for Cl3 with 1.9553 electrons
__made from a p3 hybrid

69. A lone pair orbital for Cl3 with 1.9500 electrons
__made from a p-pi orbital ( 99.92% p 0.07% d)

70. A lone pair orbital for Cl4 with 1.9793 electrons
__made from a sp0.29 hybrid

71. A lone pair orbital for Cl4 with 1.9550 electrons
__made from a p3 hybrid

72. A lone pair orbital for Cl4 with 1.9498 electrons
__made from a p3 hybrid

73. A lone pair orbital for Cl5 with 1.9811 electrons
__made from a sp0.71 hybrid

74. A lone pair orbital for Cl5 with 1.9665 electrons
__made from a p-pi orbital ( 99.94% p)

75. A lone pair orbital for Cl6 with 1.9793 electrons
__made from a sp0.29 hybrid

76. A lone pair orbital for Cl6 with 1.9548 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

77. A lone pair orbital for Cl6 with 1.9504 electrons
__made from a p3 hybrid

78. A lone pair orbital for Cl7 with 1.9810 electrons
__made from a sp0.72 hybrid

79. A lone pair orbital for Cl7 with 1.9664 electrons
__made from a p3 hybrid

80. A lone pair orbital for Cl8 with 1.9793 electrons
__made from a sp0.29 hybrid

81. A lone pair orbital for Cl8 with 1.9548 electrons
__made from a p3 hybrid

82. A lone pair orbital for Cl8 with 1.9501 electrons
__made from a p3 hybrid

231. A antibonding orbital for Ga1-Cl5 with 0.1180 electrons
__has 87.96% Ga 1 character in a s0.74 p3 hybrid
__has 12.04% Cl 5 character in a s0.80 p3 hybrid

232. A antibonding orbital for Ga1-Cl7 with 0.1185 electrons
__has 87.91% Ga 1 character in a s0.75 p3 hybrid
__has 12.09% Cl 7 character in a s0.77 p3 hybrid

233. A antibonding orbital for Ga2-Cl5 with 0.1185 electrons
__has 87.92% Ga 2 character in a s0.74 p3 hybrid
__has 12.08% Cl 5 character in a s0.78 p3 hybrid

235. A antibonding orbital for Ga2-Cl7 with 0.1176 electrons
__has 87.97% Ga 2 character in a s0.73 p3 hybrid
__has 12.03% Cl 7 character in a s0.81 p3 hybrid

-With core pairs on:Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 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 bonding donor orbital, 1, for Ga1-Cl3 with the antibonding acceptor orbital, 231, for Ga1-Cl5 is 23.8 kJ/mol.

The interaction of bonding donor orbital, 1, for Ga1-Cl3 with the antibonding acceptor orbital, 232, for Ga1-Cl7 is 23.5 kJ/mol.

The interaction of bonding donor orbital, 2, for Ga1-Cl4 with the antibonding acceptor orbital, 231, for Ga1-Cl5 is 24.4 kJ/mol.

The interaction of bonding donor orbital, 2, for Ga1-Cl4 with the antibonding acceptor orbital, 232, for Ga1-Cl7 is 22.6 kJ/mol.

The interaction of bonding donor orbital, 3, for Ga1-Cl5 with the antibonding acceptor orbital, 232, for Ga1-Cl7 is 23.4 kJ/mol.

The interaction of bonding donor orbital, 4, for Ga1-Cl7 with the antibonding acceptor orbital, 231, for Ga1-Cl5 is 23.8 kJ/mol.

The interaction of bonding donor orbital, 5, for Ga2-Cl5 with the antibonding acceptor orbital, 235, for Ga2-Cl7 is 23.6 kJ/mol.

The interaction of bonding donor orbital, 6, for Ga2-Cl6 with the antibonding acceptor orbital, 233, for Ga2-Cl5 is 24.1 kJ/mol.

The interaction of bonding donor orbital, 6, for Ga2-Cl6 with the antibonding acceptor orbital, 235, for Ga2-Cl7 is 25.3 kJ/mol.

The interaction of bonding donor orbital, 7, for Ga2-Cl7 with the antibonding acceptor orbital, 233, for Ga2-Cl5 is 23.1 kJ/mol.

The interaction of bonding donor orbital, 8, for Ga2-Cl8 with the antibonding acceptor orbital, 233, for Ga2-Cl5 is 23.2 kJ/mol.

The interaction of bonding donor orbital, 8, for Ga2-Cl8 with the antibonding acceptor orbital, 235, for Ga2-Cl7 is 24.9 kJ/mol.

The interaction of the second lone pair donor orbital, 68, for Cl3 with the antibonding acceptor orbital, 230, for Ga1-Cl4 is 34.5 kJ/mol.

The interaction of the third lone pair donor orbital, 69, for Cl3 with the antibonding acceptor orbital, 231, for Ga1-Cl5 is 37.3 kJ/mol.

The interaction of the third lone pair donor orbital, 69, for Cl3 with the antibonding acceptor orbital, 232, for Ga1-Cl7 is 34.8 kJ/mol.

The interaction of the second lone pair donor orbital, 71, for Cl4 with the antibonding acceptor orbital, 229, for Ga1-Cl3 is 34.2 kJ/mol.

The interaction of the second lone pair donor orbital, 71, for Cl4 with the antibonding acceptor orbital, 231, for Ga1-Cl5 is 20.6 kJ/mol.

The interaction of the third lone pair donor orbital, 72, for Cl4 with the antibonding acceptor orbital, 231, for Ga1-Cl5 is 32.8 kJ/mol.

The interaction of the third lone pair donor orbital, 72, for Cl4 with the antibonding acceptor orbital, 232, for Ga1-Cl7 is 39.6 kJ/mol.

The interaction of the second lone pair donor orbital, 76, for Cl6 with the antibonding acceptor orbital, 236, for Ga2-Cl8 is 35.1 kJ/mol.

The interaction of the third lone pair donor orbital, 77, for Cl6 with the antibonding acceptor orbital, 233, for Ga2-Cl5 is 37.2 kJ/mol.

The interaction of the third lone pair donor orbital, 77, for Cl6 with the antibonding acceptor orbital, 235, for Ga2-Cl7 is 34.4 kJ/mol.

The interaction of the second lone pair donor orbital, 81, for Cl8 with the antibonding acceptor orbital, 234, for Ga2-Cl6 is 34.5 kJ/mol.

The interaction of the second lone pair donor orbital, 81, for Cl8 with the antibonding acceptor orbital, 235, for Ga2-Cl7 is 20.1 kJ/mol.

The interaction of the third lone pair donor orbital, 82, for Cl8 with the antibonding acceptor orbital, 233, for Ga2-Cl5 is 38.7 kJ/mol.

The interaction of the third lone pair donor orbital, 82, for Cl8 with the antibonding acceptor orbital, 235, for Ga2-Cl7 is 33.3 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.

86 ----- -0.922

85 ----- -2.134

84 ----- -3.737

83 ----- -3.840

82 -^-v- -8.243
81 -^-v- -8.304
80 -^-v- -8.323

79 -^-v- -8.438
78 -^-v- -8.460
77 -^-v- -8.525
76 -^-v- -8.596
75 -^-v- -8.693

74 -^-v- -9.248

73 -^-v- -9.434

72 -^-v- -9.796

71 -^-v- -10.14
70 -^-v- -10.20

69 -^-v- -10.65

68 -^-v- -10.89

67 -^-v- -11.16

66 -^-v- -12.96

65 -^-v- -13.34

64 -^-v- -20.43
63 -^-v- -20.46

62 -^-v- -20.57

61 -^-v- -20.74

60 -^-v- -21.37

59 -^-v- -22.23

58 -^-v- -23.48 57 -^-v- -23.49 56 -^-v- -23.49
55 -^-v- -23.56
54 -^-v- -23.60

53 -^-v- -23.70
52 -^-v- -23.72
51 -^-v- -23.75
50 -^-v- -23.80
49 -^-v- -23.81

48 -^-v- -101.6 47 -^-v- -101.6
46 -^-v- -101.7 45 -^-v- -101.7
44 -^-v- -101.7 43 -^-v- -101.7

42 -^-v- -146.8 41 -^-v- -146.8

40 -^-v- -190.7
39 -^-v- -190.7 38 -^-v- -190.7 37 -^-v- -190.7 36 -^-v- -190.7 35 -^-v- -190.7
34 -^-v- -190.7
33 -^-v- -190.7

32 -^-v- -190.9 31 -^-v- -191.0 30 -^-v- -191.0
29 -^-v- -191.0

28 -^-v- -191.9 27 -^-v- -191.9
26 -^-v- -192.0 25 -^-v- -192.0
24 -^-v- -192.0 23 -^-v- -192.0

22 -^-v- -249.1 21 -^-v- -249.1 20 -^-v- -249.1
19 -^-v- -249.1

18 -^-v- -250.2 17 -^-v- -250.2

16 -^-v- -1097. 15 -^-v- -1097.
14 -^-v- -1097. 13 -^-v- -1097.
12 -^-v- -1097. 11 -^-v- -1097.

10 -^-v- -1235. 9 -^-v- -1235.

8 -^-v- -2730. 7 -^-v- -2730. 6 -^-v- -2730.
5 -^-v- -2730.

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

2 -^-v- -10078 1 -^-v- -10078

## 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 = -6611.2793640281 Hartrees