GENERAL INFO

Title: C_5_P_1_5_F_P_1_5_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487225
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8F2
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 H12 1.089057
C1 H11 1.090223
C1 C2 1.510560
C1 H13 1.088922
C2 C5 1.507345
C2 F4 1.364149
C2 F3 1.364085
C5 C6 1.389539
C5 C10 1.389887
C6 C7 1.386324
C6 H14 1.081662
C7 C8 1.386355
C7 H15 1.081889
C8 C9 1.386615
C8 H16 1.081938
C9 C10 1.386269
C9 H17 1.081889
C10 H18 1.081790

Total SCF energy

Value Units
Total Energy -508.32728209 Eh
Nuclear Repulsion 525.12669374 Eh
Electronic Energy -1033.45397583 Eh
One Electron Energy -1737.45401154 Eh
Two Electron Energy 704.00003571 Eh
Potential Energy -1013.16037269 Eh
Kinetic Energy 504.83309060 Eh
Virial Ratio 2.00692148

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.05470 4.70762 -0.34709
y -3.53866 3.15953 -0.37913
z 7.02528 -6.26697 0.75830
μ [Debye] 2.32853

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -508.32728209 Eh
Dispersion correction -0.00997136 Eh
Final Single Point Energy -508.30283696 Eh
Nuclear Repulsion 525.12669374 Eh
Zero point vibrational energy 0.14554617 Eh
Total enthalpy -508.14794943 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0092291 Eh
Rotational entropy 0.01396657 Eh
Translational entropy 0.01936934 Eh
Final entropy 0.04256502 Eh
Final Gibbs free energy -508.19051444 Eh

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