GENERAL INFO

Title: /Fragment/Carbanions 22_di_HF_loss
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337093
Program: Orca 5.0.4 - RELEASE
Author: Lee, Arthur
Formula: C3H2FO2
Calculation type: Geometry optimization Minimum
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 H7 1.082545
C1 C3 1.323409
C1 H2 1.078478
C3 F8 1.350421
C3 C4 1.548763
C4 O5 1.237939
C4 O6 1.242801

Total SCF energy

Value Units
Total Energy -365.85676754 Eh
Nuclear Repulsion 214.79286117 Eh
Electronic Energy -580.64962871 Eh
One Electron Energy -937.81805754 Eh
Two Electron Energy 357.16842883 Eh
Potential Energy -730.10738265 Eh
Kinetic Energy 364.25061511 Eh
Virial Ratio 2.00440947

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -0.44796 1.09081 0.64285
y -1.76668 -0.02188 -1.78856
z -4.17495 3.72856 -0.44639
μ [Debye] 4.96236

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -365.85676754 Eh
Final Single Point Energy -365.86883981
Nuclear Repulsion 214.79286117 Eh
Zero point vibrational energy 0.04685774 Eh
Total enthalpy -365.81561216 Eh
Final Gibbs free energy -365.8510588 Eh

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