## SF3+

 F3 | S1 - F2 | F4
The ion charge is 1.

## Atomic Charges and Dipole Moment

S1 charge= 0.950
F2 charge= 0.016
F3 charge= 0.016
F4 charge= 0.016
with a dipole moment of 2.08052 Debye

## Bond Lengths:

between S1 and F2: distance=1.559 ang___ between S1 and F3: distance=1.560 ang___
between S1 and F4: distance=1.561 ang___

## Bond Angles:

for F3-S1-F2: angle=99.24 deg___ for F4-S1-F2: angle=99.59 deg___

## Bond Orders (Mulliken):

between S1 and F2: order=1.000___ between S1 and F3: order=1.000___
between S1 and F4: order=1.000___

## 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 1.9900 electrons
__has 26.79% S 1 character in a s0.37 p3 d0.11 hybrid
__has 73.21% F 2 character in a s0.49 p3 hybrid

2. A bonding orbital for S1-F3 with 1.9900 electrons
__has 26.80% S 1 character in a s0.37 p3 d0.11 hybrid
__has 73.20% F 3 character in a s0.48 p3 hybrid

3. A bonding orbital for S1-F4 with 1.9901 electrons
__has 26.82% S 1 character in a s0.37 p3 d0.11 hybrid
__has 73.18% F 4 character in a s0.48 p3 hybrid

12. A lone pair orbital for S1 with 1.9986 electrons

13. A lone pair orbital for F2 with 1.9976 electrons

14. A lone pair orbital for F2 with 1.9649 electrons

15. A lone pair orbital for F2 with 1.9481 electrons
__made from a p-pi orbital ( 99.95% p)

16. A lone pair orbital for F3 with 1.9976 electrons

17. A lone pair orbital for F3 with 1.9650 electrons

18. A lone pair orbital for F3 with 1.9479 electrons
__made from a p-pi orbital ( 99.94% p)

19. A lone pair orbital for F4 with 1.9976 electrons

20. A lone pair orbital for F4 with 1.9651 electrons

21. A lone pair orbital for F4 with 1.9478 electrons
__made from a p-pi orbital ( 99.95% p)

-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 the second lone pair donor orbital, 14, for F2 with the antibonding acceptor orbital, 102, for S1-F3 is 24.5 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for F2 with the antibonding acceptor orbital, 103, for S1-F4 is 23.6 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for F2 with the antibonding acceptor orbital, 102, for S1-F3 is 36.6 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for F2 with the antibonding acceptor orbital, 103, for S1-F4 is 37.6 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for F3 with the antibonding acceptor orbital, 101, for S1-F2 is 24.7 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for F3 with the antibonding acceptor orbital, 103, for S1-F4 is 23.3 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for F3 with the antibonding acceptor orbital, 101, for S1-F2 is 36.2 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for F3 with the antibonding acceptor orbital, 103, for S1-F4 is 38.1 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for F4 with the antibonding acceptor orbital, 101, for S1-F2 is 24.2 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for F4 with the antibonding acceptor orbital, 102, for S1-F3 is 23.5 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for F4 with the antibonding acceptor orbital, 101, for S1-F2 is 36.6 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for F4 with the antibonding acceptor orbital, 102, for S1-F3 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.

25 ----- -1.111

24 ----- -9.364

23 ----- -10.99
22 ----- -11.03

21 -^-v- -17.94

20 -^-v- -18.87

19 -^-v- -19.30 18 -^-v- -19.30

17 -^-v- -20.32
16 -^-v- -20.33

15 -^-v- -22.25

14 -^-v- -23.40 13 -^-v- -23.41

12 -^-v- -27.71

11 -^-v- -39.55
10 -^-v- -39.56

9 -^-v- -41.69

8 -^-v- -169.9

7 -^-v- -170.2 6 -^-v- -170.3

5 -^-v- -223.0

4 -^-v- -665.9
3 -^-v- -665.9 2 -^-v- -665.9

1 -^-v- -2403.

## 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 = -697.4810993930 Hartrees