## SF3-, sulfur trifloride anion

 F3 F2 \ / S1 / F4
The ion charge is -1.

## Atomic Charges and Dipole Moment

S1 charge= 0.160
F2 charge=-0.459
F3 charge=-0.240
F4 charge=-0.460
with a dipole moment of 0.02562 Debye

## Bond Lengths:

between S1 and F2: distance=1.867 ang___ between S1 and F3: distance=1.731 ang___
between S1 and F4: distance=1.868 ang___

## Bond Angles:

for F3-S1-F2: angle=90.05 deg___ for F4-S1-F2: angle=179.5 deg___

## Bond Orders (Mulliken):

between S1 and F2: order=0.300___ between S1 and F3: order=0.612___
between S1 and F4: order=0.299___

## 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 S1-F2 with 1.9346 electrons
__has 10.25% S 1 character in a s0.54 p3 d1.87 hybrid
__has 89.75% F 2 character in a s0.49 p3 hybrid

2. A bonding orbital for S1-F3 with 1.9744 electrons
__has 21.02% S 1 character in a s0.21 p3 d0.35 hybrid
__has 78.98% F 3 character in a s0.49 p3 hybrid

3. A bonding orbital for S1-F4 with 1.9348 electrons
__has 10.22% S 1 character in a s0.54 p3 d1.87 hybrid
__has 89.78% F 4 character in a s0.48 p3 hybrid

12. A lone pair orbital for S1 with 1.9963 electrons
__made from a p-pi orbital (100.00% p)

13. A lone pair orbital for S1 with 1.9944 electrons

14. A lone pair orbital for F2 with 1.9987 electrons

15. A lone pair orbital for F2 with 1.9986 electrons
__made from a p-pi orbital ( 99.99% p)

16. A lone pair orbital for F2 with 1.9820 electrons
__made from a s0.06 p3 hybrid

17. A lone pair orbital for F3 with 1.9987 electrons

18. A lone pair orbital for F3 with 1.9976 electrons
__made from a p-pi orbital ( 99.99% p)

19. A lone pair orbital for F3 with 1.9817 electrons
__made from a p-pi orbital ( 99.99% p)

20. A lone pair orbital for F4 with 1.9987 electrons

21. A lone pair orbital for F4 with 1.9986 electrons
__made from a p-pi orbital ( 99.99% p)

22. A lone pair orbital for F4 with 1.9819 electrons
__made from a s0.06 p3 hybrid

-With core pairs on: S 1 S 1 S 1 S 1 S 1 F 2 F 3 F 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 bonding donor orbital, 1, for S1-F2 with the antibonding acceptor orbital, 102, for S1-F3 is 42.6 kJ/mol.

The interaction of bonding donor orbital, 1, for S1-F2 with the antibonding acceptor orbital, 103, for S1-F4 is 254. kJ/mol.

The interaction of bonding donor orbital, 2, for S1-F3 with the antibonding acceptor orbital, 101, for S1-F2 is 71.2 kJ/mol.

The interaction of bonding donor orbital, 2, for S1-F3 with the antibonding acceptor orbital, 103, for S1-F4 is 71.0 kJ/mol.

The interaction of bonding donor orbital, 3, for S1-F4 with the antibonding acceptor orbital, 101, for S1-F2 is 253. kJ/mol.

The interaction of bonding donor orbital, 3, for S1-F4 with the antibonding acceptor orbital, 102, for S1-F3 is 42.2 kJ/mol.

The interaction of lone pair donor orbital, 14, for F2 with the antibonding acceptor orbital, 103, for S1-F4 is 25.2 kJ/mol.

The interaction of lone pair donor orbital, 20, for F4 with the antibonding acceptor orbital, 101, for S1-F2 is 25.1 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.

26 ----- 11.16 25 ----- 11.09

24 ----- 4.360

23 ----- 2.562

22 -^-v- 0.166

21 -^-v- -2.194

20 -^-v- -2.874

19 -^-v- -3.054

18 -^-v- -3.315 17 -^-v- -3.317

16 -^-v- -4.437

15 -^-v- -5.107

14 -^-v- -6.454

13 -^-v- -6.677

12 -^-v- -12.01

11 -^-v- -21.65
10 -^-v- -21.69

9 -^-v- -23.84

8 -^-v- -151.3

7 -^-v- -152.0
6 -^-v- -152.1

5 -^-v- -204.6

4 -^-v- -648.5
3 -^-v- -648.6

2 -^-v- -650.3

1 -^-v- -2384.

## 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 = -697.9261841510 Hartrees