AsF5, arsenic pentafluoride

F3F6
\ |
AS1 - F2
/ |
F4F5
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= 0.819
F2 charge=-0.136
F3 charge=-0.138
F4 charge=-0.135
F5 charge=-0.203
F6 charge=-0.204
with a dipole moment of 0.04502 Debye

Bond Lengths:

between AS1 and F2: distance=1.729 ang___ between AS1 and F3: distance=1.727 ang___
between AS1 and F4: distance=1.730 ang___ between AS1 and F5: distance=1.743 ang___
between AS1 and F6: distance=1.744 ang___ between F2 and F3: distance=2.945 ang___
between F3 and F4: distance=2.965 ang___

Bond Angles:

for F3-AS1-F2: angle=116.8 deg___ for F4-AS1-F2: angle=124.9 deg___
for F5-AS1-F2: angle=90.22 deg___ for F6-AS1-F2: angle=88.90 deg___

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Bond Orders (Mulliken):

between AS1 and F2: order=0.838___ between AS1 and F3: order=0.820___
between AS1 and F4: order=0.841___ between AS1 and F5: order=0.789___
between AS1 and F6: order=0.788___ between F2 and F3: order=0.072___
between F3 and F4: order=0.067___

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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-F2 with 1.9396 electrons
__has 15.19% As 1 character in a s0.94 p3 d0.68 hybrid
__has 84.81% F 2 character in a s0.65 p3 hybrid

2. A bonding orbital for As1-F3 with 1.9458 electrons
__has 15.52% As 1 character in a s0.89 p3 d0.52 hybrid
__has 84.48% F 3 character in a s0.66 p3 hybrid

3. A bonding orbital for As1-F4 with 1.9386 electrons
__has 15.14% As 1 character in a s0.94 p3 d0.71 hybrid
__has 84.86% F 4 character in a s0.65 p3 hybrid

4. A bonding orbital for As1-F5 with 1.9160 electrons
__has 12.88% As 1 character in a sp2.50 d1.49 hybrid
__has 87.12% F 5 character in a s0.67 p3 hybrid

5. A bonding orbital for As1-F6 with 1.9159 electrons
__has 12.86% As 1 character in a sp2.50 d1.50 hybrid
__has 87.14% F 6 character in a s0.67 p3 hybrid

25. A lone pair orbital for F2 with 1.9903 electrons
__made from a sp0.22 hybrid

26. A lone pair orbital for F2 with 1.9844 electrons
__made from a p3 hybrid

27. A lone pair orbital for F2 with 1.9641 electrons
__made from a p3 hybrid

28. A lone pair orbital for F3 with 1.9906 electrons
__made from a sp0.22 hybrid

29. A lone pair orbital for F3 with 1.9832 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

30. A lone pair orbital for F3 with 1.9660 electrons
__made from a p-pi orbital ( 99.88% p 0.11% d)

31. A lone pair orbital for F4 with 1.9903 electrons
__made from a sp0.21 hybrid

32. A lone pair orbital for F4 with 1.9846 electrons
__made from a p3 hybrid

33. A lone pair orbital for F4 with 1.9638 electrons
__made from a p3 hybrid

34. A lone pair orbital for F5 with 1.9898 electrons
__made from a sp0.22 hybrid

35. A lone pair orbital for F5 with 1.9798 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

36. A lone pair orbital for F5 with 1.9772 electrons
__made from a p3 hybrid

37. A lone pair orbital for F6 with 1.9898 electrons
__made from a sp0.22 hybrid

38. A lone pair orbital for F6 with 1.9799 electrons
__made from a p3 hybrid

39. A lone pair orbital for F6 with 1.9773 electrons
__made from a p3 hybrid

125. A antibonding orbital for As1-F2 with 0.1139 electrons
__has 84.81% As 1 character in a s0.94 p3 d0.68 hybrid
__has 15.19% F 2 character in a s0.65 p3 hybrid

126. A antibonding orbital for As1-F3 with 0.1138 electrons
__has 84.48% As 1 character in a s0.89 p3 d0.52 hybrid
__has 15.52% F 3 character in a s0.66 p3 hybrid

127. A antibonding orbital for As1-F4 with 0.1140 electrons
__has 84.86% As 1 character in a s0.94 p3 d0.71 hybrid
__has 15.14% F 4 character in a s0.65 p3 hybrid

128. A antibonding orbital for As1-F5 with 0.1151 electrons
__has 87.12% As 1 character in a sp2.50 d1.49 hybrid
__has 12.88% F 5 character in a s0.67 p3 hybrid

129. A antibonding orbital for As1-F6 with 0.1152 electrons
__has 87.14% As 1 character in a sp2.50 d1.50 hybrid
__has 12.86% F 6 character in a s0.67 p3 hybrid

-With core pairs on:A A A A A A A A A A A A A A F 2 F 3 F 4 F 5 F 6 -

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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.

The interaction of bonding donor orbital, 1, for As1-F2 with the antibonding acceptor orbital, 128, for As1-F5 is 163. kJ/mol.

The interaction of bonding donor orbital, 1, for As1-F2 with the antibonding acceptor orbital, 129, for As1-F6 is 164. kJ/mol.

The interaction of bonding donor orbital, 2, for As1-F3 with the antibonding acceptor orbital, 128, for As1-F5 is 138. kJ/mol.

The interaction of bonding donor orbital, 2, for As1-F3 with the antibonding acceptor orbital, 129, for As1-F6 is 139. kJ/mol.

The interaction of bonding donor orbital, 3, for As1-F4 with the antibonding acceptor orbital, 128, for As1-F5 is 168. kJ/mol.

The interaction of bonding donor orbital, 3, for As1-F4 with the antibonding acceptor orbital, 129, for As1-F6 is 167. kJ/mol.

The interaction of bonding donor orbital, 4, for As1-F5 with the antibonding acceptor orbital, 125, for As1-F2 is 149. kJ/mol.

The interaction of bonding donor orbital, 4, for As1-F5 with the antibonding acceptor orbital, 126, for As1-F3 is 132. kJ/mol.

The interaction of bonding donor orbital, 4, for As1-F5 with the antibonding acceptor orbital, 127, for As1-F4 is 152. kJ/mol.

The interaction of bonding donor orbital, 4, for As1-F5 with the antibonding acceptor orbital, 129, for As1-F6 is 95.2 kJ/mol.

The interaction of bonding donor orbital, 5, for As1-F6 with the antibonding acceptor orbital, 125, for As1-F2 is 150. kJ/mol.

The interaction of bonding donor orbital, 5, for As1-F6 with the antibonding acceptor orbital, 126, for As1-F3 is 132. kJ/mol.

The interaction of bonding donor orbital, 5, for As1-F6 with the antibonding acceptor orbital, 127, for As1-F4 is 152. kJ/mol.

The interaction of bonding donor orbital, 5, for As1-F6 with the antibonding acceptor orbital, 128, for As1-F5 is 95.3 kJ/mol.

The interaction of the third lone pair donor orbital, 27, for F2 with the antibonding acceptor orbital, 126, for As1-F3 is 31.8 kJ/mol.

The interaction of the third lone pair donor orbital, 27, for F2 with the antibonding acceptor orbital, 127, for As1-F4 is 27.4 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for F3 with the antibonding acceptor orbital, 125, for As1-F2 is 29.4 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for F3 with the antibonding acceptor orbital, 127, for As1-F4 is 28.8 kJ/mol.

The interaction of the third lone pair donor orbital, 33, for F4 with the antibonding acceptor orbital, 125, for As1-F2 is 27.6 kJ/mol.

The interaction of the third lone pair donor orbital, 33, for F4 with the antibonding acceptor orbital, 126, for As1-F3 is 31.5 kJ/mol.

The interaction of lone pair donor orbital, 34, for F5 with the antibonding acceptor orbital, 129, for As1-F6 is 34.0 kJ/mol.

The interaction of the second lone pair donor orbital, 35, for F5 with the antibonding acceptor orbital, 127, for As1-F4 is 21.5 kJ/mol.

The interaction of the third lone pair donor orbital, 36, for F5 with the antibonding acceptor orbital, 126, for As1-F3 is 28.2 kJ/mol.

The interaction of lone pair donor orbital, 37, for F6 with the antibonding acceptor orbital, 128, for As1-F5 is 34.0 kJ/mol.

The interaction of the third lone pair donor orbital, 39, for F6 with the antibonding acceptor orbital, 126, for As1-F3 is 28.4 kJ/mol.

The interaction of antibonding donor orbital, 125, for As1-F2 with the antibonding acceptor orbital, 128, for As1-F5 is 169. kJ/mol.

The interaction of antibonding donor orbital, 125, for As1-F2 with the antibonding acceptor orbital, 129, for As1-F6 is 164. kJ/mol.

The interaction of antibonding donor orbital, 126, for As1-F3 with the antibonding acceptor orbital, 125, for As1-F2 is 73.3 kJ/mol.

The interaction of antibonding donor orbital, 126, for As1-F3 with the antibonding acceptor orbital, 127, for As1-F4 is 60.8 kJ/mol.

The interaction of antibonding donor orbital, 126, for As1-F3 with the antibonding acceptor orbital, 128, for As1-F5 is 120. kJ/mol.

The interaction of antibonding donor orbital, 126, for As1-F3 with the antibonding acceptor orbital, 129, for As1-F6 is 121. kJ/mol.

The interaction of antibonding donor orbital, 127, for As1-F4 with the antibonding acceptor orbital, 128, for As1-F5 is 173. kJ/mol.

The interaction of antibonding donor orbital, 127, for As1-F4 with the antibonding acceptor orbital, 129, for As1-F6 is 176. kJ/mol.

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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.

43 ----- 0.823


42 ----- -1.105

41 ----- -1.635


40 ----- -5.314


39 -^-v- -10.43

38 -^-v- -10.56

37 -^-v- -10.95 36 -^-v- -10.96

35 -^-v- -11.30

34 -^-v- -11.53

33 -^-v- -12.06
32 -^-v- -12.13
31 -^-v- -12.16

30 -^-v- -12.37
29 -^-v- -12.44


28 -^-v- -14.62

27 -^-v- -14.75
26 -^-v- -14.80


25 -^-v- -18.53


24 -^-v- -29.77

23 -^-v- -30.50

22 -^-v- -30.92
21 -^-v- -30.95


20 -^-v- -32.27


19 -^-v- -48.35 18 -^-v- -48.36

17 -^-v- -48.51
16 -^-v- -48.53
15 -^-v- -48.57


14 -^-v- -138.9
13 -^-v- -139.0 12 -^-v- -139.0


11 -^-v- -190.1


10 -^-v- -657.0
9 -^-v- -657.0

8 -^-v- -657.6
7 -^-v- -657.6
6 -^-v- -657.7


5 -^-v- -1302.
4 -^-v- -1302.
3 -^-v- -1302.


2 -^-v- -1453.


1 -^-v- -11528

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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 = -2735.2058657394 Hartrees

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