GENERAL INFO

Title: C_8_P_1_8_F_1_P_1_8_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487258
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CF3
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 1.232647
C2 F4 1.232288
C2 F3 1.232734

Total SCF energy

Value Units
Total Energy -336.59377655 Eh
Nuclear Repulsion 129.78575917 Eh
Electronic Energy -466.37953572 Eh
One Electron Energy -713.81466280 Eh
Two Electron Energy 247.43512708 Eh
Potential Energy -671.29234925 Eh
Kinetic Energy 334.69857270 Eh
Virial Ratio 2.00566242

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00046 -0.00133 -0.00178
y -0.00009 -0.00028 -0.00036
z -0.00001 -0.00002 -0.00002
μ [Debye] 0.00463

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -336.59377655 Eh
Dispersion correction -0.00065121 Eh
Final Single Point Energy -336.57918153 Eh
Nuclear Repulsion 129.78575917 Eh
Zero point vibrational energy 0.01503152 Eh
Total enthalpy -336.55992863 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00058693 Eh
Rotational entropy 0.01051937 Eh
Translational entropy 0.01834582 Eh
Final entropy 0.02945212 Eh
Final Gibbs free energy -336.58938075 Eh

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