SF

S1 - F2
The multiplicity is 2.

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= 0.126
F2 charge=-0.126
with a dipole moment of 1.09754 Debye

Bond Lengths:

between S1 and F2: distance=1.655 ang___

Bond Orders (Mulliken):

between S1 and F2: order=0.637___

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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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

Hybridization in the Best Lewis Structure

Down Electrons

1. A bonding orbital for S1-F2 with 1.0000 electrons
__has 22.27% S 1 character in a s0.18 p3 d0.09 hybrid
__has 77.73% F 2 character in a s0.53 p3 hybrid

8. A lone pair orbital for S1 with 0.9992 electrons
__made from a s orbital

9. A lone pair orbital for S1 with 0.9987 electrons
__made from a p-pi orbital (100.00% p)

10. A lone pair orbital for S1 with 0.9986 electrons
__made from a p-pi orbital ( 99.99% p)

11. A lone pair orbital for F2 with 0.9996 electrons
__made from a sp0.17 hybrid

12. A lone pair orbital for F2 with 0.9979 electrons
__made from a p-pi orbital ( 99.98% p)

13. A lone pair orbital for F2 with 0.9978 electrons
__made from a p-pi orbital ( 99.98% p)

-With core pairs on: S 1 S 1 S 1 S 1 S 1 F 2 -

Up Electrons

1. A bonding orbital for S1-F2 with 1.0000 electrons
__has 21.62% S 1 character in a s0.26 p3 d0.08 hybrid
__has 78.38% F 2 character in a s0.59 p3 hybrid

8. A lone pair orbital for S1 with 0.9996 electrons
__made from a sp0.07 hybrid

9. A lone pair orbital for S1 with 0.9985 electrons
__made from a p-pi orbital ( 99.98% p)

11. A lone pair orbital for F2 with 0.9996 electrons
__made from a sp0.19 hybrid

12. A lone pair orbital for F2 with 0.9979 electrons
__made from a p-pi orbital ( 99.98% p)

13. A lone pair orbital for F2 with 0.9622 electrons
__made from a p-pi orbital ( 99.97% p)

-With core pairs on: S 1 S 1 S 1 S 1 S 1 F 2 -

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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. Only the spin up electron orbital energies are given.

17 ----- 6.186
16 ----- 5.984
15 ----- 5.692


14 ----- -3.433


13 -^--- -6.472

12 -^-v- -7.442


11 -^-v- -11.41

10 -^-v- -11.89

9 -^-v- -12.69


8 -^-v- -18.21


7 -^-v- -30.72


6 -^-v- -156.9

5 -^-v- -157.3

4 -^-v- -157.7


3 -^-v- -210.2


2 -^-v- -657.1


1 -^-v- -2389.

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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 = -498.0427271899 Hartrees

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