GENERAL INFO

Title: C_9_P_1_9_F_P_1_9_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487273
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H3F3
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
F1 C2 1.338687
C2 C5 1.501948
C2 F4 1.339366
C2 F3 1.339807
C5 H8 1.088420
C5 H7 1.088480
C5 H6 1.088475

Total SCF energy

Value Units
Total Energy -376.85358663 Eh
Nuclear Repulsion 202.07986813 Eh
Electronic Energy -578.93345476 Eh
One Electron Energy -923.70062166 Eh
Two Electron Energy 344.76716689 Eh
Potential Energy -751.52159843 Eh
Kinetic Energy 374.66801180 Eh
Virial Ratio 2.00583336

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.65083 -5.79250 0.85833
y -0.35626 0.31055 -0.04571
z 0.50664 -0.43959 0.06705
μ [Debye] 2.19144

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -376.85358663 Eh
Dispersion correction -0.00216274 Eh
Final Single Point Energy -376.82926816 Eh
Nuclear Repulsion 202.07986813 Eh
Zero point vibrational energy 0.05428216 Eh
Total enthalpy -376.7693444 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00277747 Eh
Rotational entropy 0.01196314 Eh
Translational entropy 0.01862498 Eh
Final entropy 0.03336559 Eh
Final Gibbs free energy -376.80270999 Eh

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