SF4

F3F2
\ /
F5 - S1
/
F4
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

S1 charge= 0.743
F2 charge=-0.288
F3 charge=-0.080
F4 charge=-0.295
F5 charge=-0.078
with a dipole moment of 1.05926 Debye

Bond Lengths:

between S1 and F2: distance=1.728 ang___ between S1 and F3: distance=1.616 ang___
between S1 and F4: distance=1.745 ang___ between S1 and F5: distance=1.613 ang___

Bond Angles:

for F3-S1-F2: angle=87.56 deg___ for F4-S1-F2: angle=172.8 deg___
for F5-S1-F2: angle=86.87 deg___

Top of page.

Bond Orders (Mulliken):

between S1 and F2: order=0.638___ between S1 and F3: order=0.872___
between S1 and F4: order=0.637___ between S1 and F5: order=0.873___

Top of page.

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 1.9205 electrons
__has 16.33% S 1 character in a s0.32 p3 d1.84 hybrid
__has 83.67% F 2 character in a s0.41 p3 hybrid

2. A bonding orbital for S1-F3 with 1.9577 electrons
__has 24.79% S 1 character in a s0.39 p3 d0.46 hybrid
__has 75.21% F 3 character in a s0.47 p3 hybrid

3. A bonding orbital for S1-F4 with 1.9206 electrons
__has 16.14% S 1 character in a s0.31 p3 d1.84 hybrid
__has 83.86% F 4 character in a s0.38 p3 hybrid

4. A bonding orbital for S1-F5 with 1.9564 electrons
__has 24.71% S 1 character in a s0.39 p3 d0.48 hybrid
__has 75.29% F 5 character in a s0.48 p3 hybrid

14. A lone pair orbital for S1 with 1.9956 electrons
__made from a sp0.38 hybrid

15. A lone pair orbital for F2 with 1.9979 electrons
__made from a sp0.18 hybrid

16. A lone pair orbital for F2 with 1.9855 electrons
__made from a s0.11 p3 hybrid

17. A lone pair orbital for F2 with 1.9738 electrons
__made from a p-pi orbital ( 99.98% p)

18. A lone pair orbital for F3 with 1.9973 electrons
__made from a sp0.16 hybrid

19. A lone pair orbital for F3 with 1.9802 electrons
__made from a p-pi orbital ( 99.97% p)

20. A lone pair orbital for F3 with 1.9652 electrons
__made from a p3 hybrid

21. A lone pair orbital for F4 with 1.9980 electrons
__made from a sp0.18 hybrid

22. A lone pair orbital for F4 with 1.9861 electrons
__made from a s0.12 p3 hybrid

23. A lone pair orbital for F4 with 1.9743 electrons
__made from a p-pi orbital ( 99.98% p)

24. A lone pair orbital for F5 with 1.9972 electrons
__made from a sp0.16 hybrid

25. A lone pair orbital for F5 with 1.9804 electrons
__made from a p-pi orbital ( 99.96% p)

26. A lone pair orbital for F5 with 1.9645 electrons
__made from a p3 hybrid

124. A antibonding orbital for S1-F2 with 0.1098 electrons
__has 83.67% S 1 character in a s0.32 p3 d1.84 hybrid
__has 16.33% F 2 character in a s0.41 p3 hybrid

126. A antibonding orbital for S1-F4 with 0.1115 electrons
__has 83.86% S 1 character in a s0.31 p3 d1.84 hybrid
__has 16.14% F 4 character in a s0.38 p3 hybrid

-With core pairs on: S 1 S 1 S 1 S 1 S 1 F 2 F 3 F 4 F 5 -

Top of page.

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, 125, for S1-F3 is 83.9 kJ/mol.

The interaction of bonding donor orbital, 1, for S1-F2 with the antibonding acceptor orbital, 126, for S1-F4 is 256. kJ/mol.

The interaction of bonding donor orbital, 1, for S1-F2 with the antibonding acceptor orbital, 127, for S1-F5 is 86.9 kJ/mol.

The interaction of bonding donor orbital, 2, for S1-F3 with the antibonding acceptor orbital, 124, for S1-F2 is 109. kJ/mol.

The interaction of bonding donor orbital, 2, for S1-F3 with the antibonding acceptor orbital, 126, for S1-F4 is 109. kJ/mol.

The interaction of bonding donor orbital, 3, for S1-F4 with the antibonding acceptor orbital, 124, for S1-F2 is 253. kJ/mol.

The interaction of bonding donor orbital, 3, for S1-F4 with the antibonding acceptor orbital, 125, for S1-F3 is 82.8 kJ/mol.

The interaction of bonding donor orbital, 3, for S1-F4 with the antibonding acceptor orbital, 127, for S1-F5 is 85.5 kJ/mol.

The interaction of bonding donor orbital, 4, for S1-F5 with the antibonding acceptor orbital, 124, for S1-F2 is 113. kJ/mol.

The interaction of bonding donor orbital, 4, for S1-F5 with the antibonding acceptor orbital, 126, for S1-F4 is 113. kJ/mol.

The interaction of lone pair donor orbital, 15, for F2 with the antibonding acceptor orbital, 126, for S1-F4 is 25.4 kJ/mol.

The interaction of the third lone pair donor orbital, 20, for F3 with the antibonding acceptor orbital, 127, for S1-F5 is 44.0 kJ/mol.

The interaction of lone pair donor orbital, 21, for F4 with the antibonding acceptor orbital, 124, for S1-F2 is 23.8 kJ/mol.

The interaction of the third lone pair donor orbital, 26, for F5 with the antibonding acceptor orbital, 125, for S1-F3 is 45.2 kJ/mol.

The interaction of antibonding donor orbital, 126, for S1-F4 with the antibonding acceptor orbital, 124, for S1-F2 is 3672 kJ/mol.

Top of page.

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.

30 ----- 4.849


29 ----- -1.665


28 ----- -3.165


27 ----- -4.202


26 -^-v- -9.095

25 -^-v- -10.03

24 -^-v- -10.20

23 -^-v- -10.47

22 -^-v- -10.78


21 -^-v- -11.98

20 -^-v- -12.12

19 -^-v- -12.65

18 -^-v- -12.77


17 -^-v- -14.85

16 -^-v- -15.21

15 -^-v- -16.02


14 -^-v- -20.44


13 -^-v- -29.51

12 -^-v- -29.83


11 -^-v- -31.92


10 -^-v- -33.44


9 -^-v- -162.3

8 -^-v- -162.4

7 -^-v- -162.6


6 -^-v- -215.2


5 -^-v- -656.2
4 -^-v- -656.3


3 -^-v- -658.3
2 -^-v- -658.3


1 -^-v- -2395.

Top of page.

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 = -797.7068637179 Hartrees

Top of page.

-> Return to Molecular Structure Page. -> Return to Chemistry Home Page