GENERAL INFO

Title: C_2_P_1_2_F_P_1_2_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487045
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H4F2
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

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 F2 1.359829
C1 F3 1.358943
C1 H5 1.092871
C1 C4 1.501955
C4 H8 1.089037
C4 H7 1.089141
C4 H6 1.089617

Total SCF energy

Value Units
Total Energy -277.77497803 Eh
Nuclear Repulsion 132.57611424 Eh
Electronic Energy -410.35109227 Eh
One Electron Energy -646.90728672 Eh
Two Electron Energy 236.55619446 Eh
Potential Energy -553.89135002 Eh
Kinetic Energy 276.11637199 Eh
Virial Ratio 2.00600691

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.86129 5.22351 -0.63777
y -1.92049 1.48390 -0.43659
z -1.36340 1.05870 -0.30470
μ [Debye] 2.11169

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -277.77497803 Eh
Dispersion correction -0.00205524 Eh
Final Single Point Energy -277.75472019 Eh
Nuclear Repulsion 132.57611424 Eh
Zero point vibrational energy 0.06253589 Eh
Total enthalpy -277.68704144 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00203717 Eh
Rotational entropy 0.01144997 Eh
Translational entropy 0.01828383 Eh
Final entropy 0.03177097 Eh
Final Gibbs free energy -277.71881241 Eh

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