GENERAL INFO

Title: /Fragment/Carbanions CFH2CH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337102
Program: Orca 5.0.3 - RELEASE
Author: Lee, Arthur
Formula: C2H4F
Calculation type: Geometry optimization
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 C2 1.327055
C1 H5 1.083506
C1 H7 1.083390
C2 H6 1.086042
C2 H3 1.086124

Total SCF energy

Value Units
Total Energy -178.38556929 Eh
Nuclear Repulsion 73.24110440 Eh
Electronic Energy -251.62667370 Eh
One Electron Energy -395.43533603 Eh
Two Electron Energy 143.80866234 Eh
Potential Energy -356.32160954 Eh
Kinetic Energy 177.93604025 Eh
Virial Ratio 2.00252635

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 1.50999 -0.90997 0.60001
y 4.45303 -2.67683 1.77621
z 5.05146 -3.04062 2.01084
μ [Debye] 6.98805

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -178.38556929 Eh
Final Single Point Energy -178.42803726
Nuclear Repulsion 73.2411044 Eh
Zero point vibrational energy 0.05149991 Eh
Total enthalpy -178.3711842 Eh
Final Gibbs free energy -178.40266882 Eh

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