GENERAL INFO

Title: Se_10_P_1_10_F_P_1_10_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487777
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H5F3Se
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 Se2 1.799626
Se2 C5 1.922099
Se2 F4 1.796040
Se2 F3 1.716849
C5 C6 1.391754
C5 C10 1.390975
C6 H11 1.078443
C6 C7 1.385271
C7 C8 1.386515
C7 H12 1.081652
C8 C9 1.385706
C8 H13 1.081860
C9 H14 1.081396
C9 C10 1.385938
C10 H15 1.078646

Total SCF energy

Value Units
Total Energy -2930.53735443 Eh
Nuclear Repulsion 900.08331219 Eh
Electronic Energy -3830.62066661 Eh
One Electron Energy -5863.34037978 Eh
Two Electron Energy 2032.71971317 Eh
Potential Energy -5855.76281203 Eh
Kinetic Energy 2925.22545761 Eh
Virial Ratio 2.00181589

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.80118 26.46163 -1.33955
y -0.39027 0.55738 0.16711
z 3.35276 -3.72836 -0.37560
μ [Debye] 3.56161

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2930.53735443 Eh
Dispersion correction -0.00900882 Eh
Final Single Point Energy -2930.50752078 Eh
Nuclear Repulsion 900.08331219 Eh
Zero point vibrational energy 0.10150683 Eh
Total enthalpy -2930.39594539 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0105884 Eh
Rotational entropy 0.01440273 Eh
Translational entropy 0.01994251 Eh
Final entropy 0.04493364 Eh
Final Gibbs free energy -2930.44087903 Eh

Report data Creative Commons License
This HTML file Creative Commons License