COFSO2F, F-(C=O)-SO2F

 O3 F6 \\ | C1 - S2 = O7 / \\ F4 O5
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

C1 charge= 0.463
S2 charge= 0.801
O3 charge=-0.270
F4 charge=-0.120
O5 charge=-0.347
F6 charge=-0.177
O7 charge=-0.347
with a dipole moment of 1.26201 Debye

Bond Lengths:

between C1 and S2: distance=1.913 ang___ between C1 and O3: distance=1.186 ang___
between C1 and F4: distance=1.347 ang___ between C1 and F6: distance=2.646 ang___
between S2 and O5: distance=1.463 ang___ between S2 and F6: distance=1.632 ang___
between S2 and O7: distance=1.462 ang___ between O3 and F4: distance=2.265 ang___
between O5 and F6: distance=2.484 ang___ between O5 and O7: distance=2.588 ang___

Bond Angles:

for O3-C1-S2: angle=127.1 deg___ for F4-C1-S2: angle=106.1 deg___
for O5-S2-C1: angle=109.1 deg___ for F6-S2-C1: angle=96.20 deg___
for O7-S2-C1: angle=109.6 deg___

Bond Orders (Mulliken):

between C1 and S2: order=0.682___ between C1 and O3: order=2.126___
between C1 and F4: order=1.075___ between C1 and F6: order=0.096___
between S2 and O5: order=1.885___ between S2 and F6: order=0.819___
between S2 and O7: order=1.852___ between O3 and F4: order=-0.103___
between O5 and F6: order=-0.053___ between O5 and O7: order=-0.179___

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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

Hybridization in the Best Lewis Structure

1. A bonding orbital for C1-S2 with 1.9385 electrons
__has 51.62% C 1 character in a sp2.47 hybrid
__has 48.38% S 2 character in a s0.76 p3 d0.08 hybrid

2. A bonding orbital for C1-O3 with 1.9984 electrons
__has 34.86% C 1 character in a sp1.40 hybrid
__has 65.14% O 3 character in a sp1.49 hybrid

3. A bonding orbital for C1-O3 with 1.9963 electrons
__has 31.75% C 1 character in a p-pi orbital ( 99.38% p 0.61% d)
__has 68.25% O 3 character in a p-pi orbital ( 99.74% p 0.26% d)

4. A bonding orbital for C1-F4 with 1.9924 electrons
__has 28.63% C 1 character in a sp2.25 hybrid
__has 71.37% F 4 character in a sp2.97 hybrid

5. A bonding orbital for S2-O5 with 1.9818 electrons
__has 37.77% S 2 character in a sp2.11 hybrid
__has 62.23% O 5 character in a s0.82 p3 hybrid

6. A bonding orbital for S2-F6 with 1.9821 electrons
__has 25.91% S 2 character in a s0.66 p3 d0.12 hybrid
__has 74.09% F 6 character in a s0.52 p3 hybrid

7. A bonding orbital for S2-O7 with 1.9819 electrons
__has 37.74% S 2 character in a sp2.10 hybrid
__has 62.26% O 7 character in a s0.82 p3 hybrid

19. A lone pair orbital for O3 with 1.9785 electrons

20. A lone pair orbital for O3 with 1.8176 electrons

21. A lone pair orbital for F4 with 1.9893 electrons

22. A lone pair orbital for F4 with 1.9657 electrons
__made from a p-pi orbital ( 99.97% p)

23. A lone pair orbital for F4 with 1.9233 electrons
__made from a p-pi orbital ( 99.96% p)

24. A lone pair orbital for O5 with 1.9839 electrons

25. A lone pair orbital for O5 with 1.8300 electrons

26. A lone pair orbital for O5 with 1.7890 electrons

27. A lone pair orbital for F6 with 1.9949 electrons

28. A lone pair orbital for F6 with 1.9748 electrons
__made from a p-pi orbital ( 99.97% p)

29. A lone pair orbital for F6 with 1.9701 electrons

30. A lone pair orbital for O7 with 1.9839 electrons

31. A lone pair orbital for O7 with 1.8287 electrons

32. A lone pair orbital for O7 with 1.7886 electrons

169. A antibonding orbital for C1-S2 with 0.2936 electrons
__has 48.38% C 1 character in a sp2.47 hybrid
__has 51.62% S 2 character in a s0.76 p3 d0.08 hybrid

172. A antibonding orbital for C1-F4 with 0.1111 electrons
__has 71.37% C 1 character in a sp2.25 hybrid
__has 28.63% F 4 character in a sp2.97 hybrid

173. A antibonding orbital for S2-O5 with 0.1093 electrons
__has 62.23% S 2 character in a sp2.11 hybrid
__has 37.77% O 5 character in a s0.82 p3 hybrid

174. A antibonding orbital for S2-F6 with 0.2890 electrons
__has 74.09% S 2 character in a s0.66 p3 d0.12 hybrid
__has 25.91% F 6 character in a s0.52 p3 hybrid

175. A antibonding orbital for S2-O7 with 0.1090 electrons
__has 62.26% S 2 character in a sp2.10 hybrid
__has 37.74% O 7 character in a s0.82 p3 hybrid

-With core pairs on: C 1 S 2 S 2 S 2 S 2 S 2 O 3 F 4 O 5 F 6 O 7 -

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 C1-S2 with the antibonding acceptor orbital, 172, for C1-F4 is 41.9 kJ/mol.

The interaction of bonding donor orbital, 1, for C1-S2 with the antibonding acceptor orbital, 173, for S2-O5 is 26.1 kJ/mol.

The interaction of bonding donor orbital, 1, for C1-S2 with the antibonding acceptor orbital, 174, for S2-F6 is 50.3 kJ/mol.

The interaction of bonding donor orbital, 1, for C1-S2 with the antibonding acceptor orbital, 175, for S2-O7 is 25.7 kJ/mol.

The interaction of bonding donor orbital, 5, for S2-O5 with the antibonding acceptor orbital, 174, for S2-F6 is 29.7 kJ/mol.

The interaction of bonding donor orbital, 7, for S2-O7 with the antibonding acceptor orbital, 174, for S2-F6 is 29.6 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O3 with the antibonding acceptor orbital, 169, for C1-S2 is 209. kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O3 with the antibonding acceptor orbital, 172, for C1-F4 is 210. kJ/mol.

The interaction of the second lone pair donor orbital, 22, for F4 with the antibonding acceptor orbital, 169, for C1-S2 is 41.5 kJ/mol.

The interaction of the second lone pair donor orbital, 22, for F4 with the antibonding acceptor orbital, 170, for C1-O3 is 44.0 kJ/mol.

The interaction of the third lone pair donor orbital, 23, for F4 with the second antibonding acceptor orbital, 171, for C1-O3 is 158. kJ/mol.

The interaction of the second lone pair donor orbital, 25, for O5 with the antibonding acceptor orbital, 169, for C1-S2 is 95.9 kJ/mol.

The interaction of the second lone pair donor orbital, 25, for O5 with the antibonding acceptor orbital, 175, for S2-O7 is 113. kJ/mol.

The interaction of the third lone pair donor orbital, 26, for O5 with the antibonding acceptor orbital, 169, for C1-S2 is 59.3 kJ/mol.

The interaction of the third lone pair donor orbital, 26, for O5 with the antibonding acceptor orbital, 174, for S2-F6 is 211. kJ/mol.

The interaction of the second lone pair donor orbital, 28, for F6 with the antibonding acceptor orbital, 173, for S2-O5 is 23.7 kJ/mol.

The interaction of the second lone pair donor orbital, 28, for F6 with the antibonding acceptor orbital, 175, for S2-O7 is 23.7 kJ/mol.

The interaction of the third lone pair donor orbital, 29, for F6 with the antibonding acceptor orbital, 169, for C1-S2 is 27.0 kJ/mol.

The interaction of the second lone pair donor orbital, 31, for O7 with the antibonding acceptor orbital, 169, for C1-S2 is 101. kJ/mol.

The interaction of the second lone pair donor orbital, 31, for O7 with the antibonding acceptor orbital, 173, for S2-O5 is 112. kJ/mol.

The interaction of the third lone pair donor orbital, 32, for O7 with the antibonding acceptor orbital, 169, for C1-S2 is 57.4 kJ/mol.

The interaction of the third lone pair donor orbital, 32, for O7 with the antibonding acceptor orbital, 174, for S2-F6 is 213. 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.

36 ----- -1.089

35 ----- -2.264

34 ----- -2.984

33 ----- -4.255

32 -^-v- -8.999

31 -^-v- -9.190

30 -^-v- -9.713

29 -^-v- -10.52

28 -^-v- -10.93

27 -^-v- -11.41

26 -^-v- -11.54

25 -^-v- -11.81

24 -^-v- -12.70

23 -^-v- -13.32

22 -^-v- -13.82

21 -^-v- -14.31
20 -^-v- -14.38

19 -^-v- -15.88

18 -^-v- -17.24

17 -^-v- -19.45

16 -^-v- -27.10

15 -^-v- -29.01
14 -^-v- -29.09

13 -^-v- -32.24

12 -^-v- -33.22

11 -^-v- -162.0
10 -^-v- -162.0

9 -^-v- -162.2

8 -^-v- -214.9

7 -^-v- -273.2

6 -^-v- -508.6 5 -^-v- -508.6

4 -^-v- -509.4

3 -^-v- -657.7

2 -^-v- -658.7

1 -^-v- -2395.

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 = -861.8212006616 Hartrees