GENERAL INFO

Title: C_9_P_1_9_F_1_P_1_9_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487270
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H3F2
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
F1 C2 1.248033
C2 C3 1.443829
C2 F4 1.248688
C3 H5 1.103585
C3 H6 1.090178
C3 H7 1.089430

Total SCF energy

Value Units
Total Energy -276.81735104 Eh
Nuclear Repulsion 127.74566727 Eh
Electronic Energy -404.56301831 Eh
One Electron Energy -625.55879109 Eh
Two Electron Energy 220.99577278 Eh
Potential Energy -551.98242847 Eh
Kinetic Energy 275.16507743 Eh
Virial Ratio 2.00600466

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.40764 5.17925 -1.22839
y -0.46459 0.37545 -0.08913
z -0.00773 0.05344 0.04571
μ [Debye] 3.13269

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -276.81735104 Eh
Dispersion correction -0.00173538 Eh
Final Single Point Energy -276.80501068 Eh
Nuclear Repulsion 127.74566727 Eh
Zero point vibrational energy 0.04954951 Eh
Total enthalpy -276.7500823 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00286274 Eh
Rotational entropy 0.01134189 Eh
Translational entropy 0.01826205 Eh
Final entropy 0.03246668 Eh
Final Gibbs free energy -276.78254898 Eh

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