GENERAL INFO

Title: C_2_P_1_2_F_1_P_1_2_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487042
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H4F
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 1

Bond distances

Atom1 Atom2 Distance
C1 C3 1.425027
C1 H4 1.091331
C1 F2 1.253171
C3 H5 1.102814
C3 H7 1.086551
C3 H6 1.102872

Total SCF energy

Value Units
Total Energy -177.74468783 Eh
Nuclear Repulsion 74.87564191 Eh
Electronic Energy -252.62032974 Eh
One Electron Energy -384.36692400 Eh
Two Electron Energy 131.74659425 Eh
Potential Energy -354.37706516 Eh
Kinetic Energy 176.63237733 Eh
Virial Ratio 2.00629732

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.83156 4.11802 -0.71354
y 2.71609 -1.67904 1.03705
z 0.22350 -0.10131 0.12219
μ [Debye] 3.21470

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -177.74468783 Eh
Dispersion correction -0.00165324 Eh
Final Single Point Energy -177.73506612 Eh
Nuclear Repulsion 74.87564191 Eh
Zero point vibrational energy 0.05601317 Eh
Total enthalpy -177.67410486 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00208048 Eh
Rotational entropy 0.01032802 Eh
Translational entropy 0.01780349 Eh
Final entropy 0.030212 Eh
Final Gibbs free energy -177.70431685 Eh

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