GENERAL INFO

Title: /Fragment CF2CH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337087
Program: Orca 5.0.3 - RELEASE
Author: Lee, Arthur
Formula: C2H2F2
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 0

Bond distances

Atom1 Atom2 Distance
C1 H6 1.077044
C1 H2 1.076998
C1 C3 1.312511
C3 F4 1.314911
C3 F5 1.315175

Total SCF energy

Value Units
Total Energy -277.07470612 Eh
Nuclear Repulsion 114.92557715 Eh
Electronic Energy -392.00028327 Eh
One Electron Energy -609.78884931 Eh
Two Electron Energy 217.78856603 Eh
Potential Energy -552.83177438 Eh
Kinetic Energy 275.75706826 Eh
Virial Ratio 2.00477826

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.43472 2.17851 -0.25621
y -4.21870 3.77435 -0.44435
z 0.00000 -0.00000 0.00000
μ [Debye] 1.30375

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -277.07470612 Eh
Final Single Point Energy -277.08568157
Nuclear Repulsion 114.92557715 Eh
Zero point vibrational energy 0.03724903 Eh
Total enthalpy -277.04380727 Eh
Final Gibbs free energy -277.07446959 Eh

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