GENERAL INFO

Title: C_4_P_1_4_F_P_1_4_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487213
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H6F2
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 C4 1.494566
C1 H10 1.094094
C1 F2 1.358724
C1 F3 1.357938
C4 C9 1.391959
C4 C5 1.386202
C5 C6 1.388110
C5 H11 1.083633
C6 C7 1.384797
C6 H12 1.081698
C7 H13 1.082004
C7 C8 1.389633
C8 C9 1.383612
C8 H14 1.081850
C9 H15 1.082299

Total SCF energy

Value Units
Total Energy -469.08358376 Eh
Nuclear Repulsion 427.03608704 Eh
Electronic Energy -896.11967079 Eh
One Electron Energy -1489.42288829 Eh
Two Electron Energy 593.30321750 Eh
Potential Energy -935.03347971 Eh
Kinetic Energy 465.94989596 Eh
Virial Ratio 2.00672538

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.40437 9.62283 -0.78154
y -2.16139 1.70102 -0.46037
z 0.95461 -0.86518 0.08943
μ [Debye] 2.31673

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -469.08358376 Eh
Dispersion correction -0.00795842 Eh
Final Single Point Energy -469.06005038 Eh
Nuclear Repulsion 427.03608704 Eh
Zero point vibrational energy 0.11723509 Eh
Total enthalpy -468.93474923 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00728448 Eh
Rotational entropy 0.01368598 Eh
Translational entropy 0.0192222 Eh
Final entropy 0.04019266 Eh
Final Gibbs free energy -468.97494188 Eh

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