FClO2

F3
\
CL1 = O2
//
O4
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

CL1 charge= 0.755
O2 charge=-0.238
F3 charge=-0.277
O4 charge=-0.239
with a dipole moment of 2.35528 Debye

Bond Lengths:

between CL1 and O2: distance=1.496 ang___ between CL1 and F3: distance=1.838 ang___
between CL1 and O4: distance=1.496 ang___ between O2 and F3: distance=2.617 ang___
between F3 and O4: distance=2.607 ang___

Bond Angles:

for F3-CL1-O2: angle=102.9 deg___ for O4-CL1-O2: angle=115.1 deg___

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Bond Orders (Mulliken):

between CL1 and O2: order=1.411___ between CL1 and F3: order=0.530___
between CL1 and O4: order=1.410___ between O2 and F3: order=0.076___
between F3 and O4: order=0.075___

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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. 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 Cl1-O2 with 1.9897 electrons
__has 48.69% Cl 1 character in a s0.73 p3 d0.06 hybrid
__has 51.31% O 2 character in a s0.41 p3 hybrid

2. A bonding orbital for Cl1-F3 with 1.9921 electrons
__has 32.29% Cl 1 character in a s0.13 p3 d0.05 hybrid
__has 67.71% F 3 character in a s0.13 p3 hybrid

3. A bonding orbital for Cl1-O4 with 1.9898 electrons
__has 48.72% Cl 1 character in a s0.74 p3 d0.06 hybrid
__has 51.28% O 4 character in a s0.41 p3 hybrid

12. A lone pair orbital for Cl1 with 1.9976 electrons
__made from a sp0.71 hybrid

13. A lone pair orbital for O2 with 1.9979 electrons
__made from a sp0.16 hybrid

14. A lone pair orbital for O2 with 1.9069 electrons
__made from a s0.06 p3 hybrid

15. A lone pair orbital for O2 with 1.7149 electrons
__made from a p3 hybrid

16. A lone pair orbital for F3 with 1.9995 electrons
__made from a sp0.07 hybrid

17. A lone pair orbital for F3 with 1.9924 electrons
__made from a s0.08 p3 hybrid

18. A lone pair orbital for F3 with 1.9905 electrons
__made from a p3 hybrid

19. A lone pair orbital for O4 with 1.9979 electrons
__made from a sp0.16 hybrid

20. A lone pair orbital for O4 with 1.9063 electrons
__made from a s0.06 p3 hybrid

21. A lone pair orbital for O4 with 1.7170 electrons
__made from a p3 hybrid

102. A antibonding orbital for Cl1-F3 with 0.4847 electrons
__has 67.71% Cl 1 character in a s0.13 p3 d0.05 hybrid
__has 32.29% F 3 character in a s0.13 p3 hybrid

-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 O 2 F 3 O 4 -

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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, 2, for Cl1-F3 with the antibonding acceptor orbital, 102, for Cl1-F3 is 23.0 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 103, for Cl1-O4 is 97.8 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for O2 with the antibonding acceptor orbital, 102, for Cl1-F3 is 387. kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O4 with the antibonding acceptor orbital, 101, for Cl1-O2 is 98.3 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 102, for Cl1-F3 is 385. kJ/mol.

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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.

25 ----- 5.523


24 ----- -1.893

23 ----- -2.584


22 ----- -5.670


21 -^-v- -9.030

20 -^-v- -9.231

19 -^-v- -9.736

18 -^-v- -9.879

17 -^-v- -10.55
16 -^-v- -10.59


15 -^-v- -14.39

14 -^-v- -14.67

13 -^-v- -15.45


12 -^-v- -19.80


11 -^-v- -27.70

10 -^-v- -28.69


9 -^-v- -31.95


8 -^-v- -198.0

7 -^-v- -198.3
6 -^-v- -198.3


5 -^-v- -256.4


4 -^-v- -509.4
3 -^-v- -509.4


2 -^-v- -656.0


1 -^-v- -2738.

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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 = -710.3965181995 Hartrees

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