GENERAL INFO

Title: Se_29_P_1_29_F_1_P_1_29_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488014
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8FN2Se
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 Se2 1.710810
Se2 N3 1.744317
Se2 N8 1.789752
N3 C7 1.410659
N3 C4 1.404446
C4 C5 1.348767
C4 H13 1.076614
C5 H14 1.078094
C5 C6 1.436061
C6 H15 1.077598
C6 C7 1.346314
C7 H16 1.078486
N8 C9 1.401488
N8 C12 1.408376
C9 C10 1.353598
C9 H17 1.077355
C10 C11 1.428853
C10 H18 1.077925
C11 C12 1.352453
C11 H19 1.077756
C12 H20 1.078587

Total SCF energy

Value Units
Total Energy -2918.00410103 Eh
Nuclear Repulsion 1079.42929274 Eh
Electronic Energy -3997.43339377 Eh
One Electron Energy -6172.02065511 Eh
Two Electron Energy 2174.58726135 Eh
Potential Energy -5830.48305809 Eh
Kinetic Energy 2912.47895707 Eh
Virial Ratio 2.00189706

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.83449 -0.82735 0.00713
y 17.55025 -17.12673 0.42352
z 5.27276 -5.78750 -0.51474
μ [Debye] 1.69441

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2918.00410103 Eh
Dispersion correction -0.0130242 Eh
Final Single Point Energy -2917.97883699 Eh
Nuclear Repulsion 1079.42929274 Eh
Zero point vibrational energy 0.15211886 Eh
Total enthalpy -2917.81511655 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0136043 Eh
Rotational entropy 0.01477774 Eh
Translational entropy 0.02005163 Eh
Final entropy 0.04843367 Eh
Final Gibbs free energy -2917.86355022 Eh

Report data Creative Commons License
This HTML file Creative Commons License