GENERAL INFO

Title: Se_29_P_1_29_F_1_P_1_29_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488015
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8FN2Se
Calculation type: Geometry optimization
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 -2918.00407513 Eh
Nuclear Repulsion 1079.34271584 Eh
Electronic Energy -3997.34679097 Eh
One Electron Energy -6171.86274338 Eh
Two Electron Energy 2174.51595240 Eh
Potential Energy -5830.47888880 Eh
Kinetic Energy 2912.47481367 Eh
Virial Ratio 2.00189848

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.83449 -0.82731 0.00718
y 17.55025 -17.12668 0.42356
z 5.27276 -5.78754 -0.51478
μ [Debye] 1.69455

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2918.00407513 Eh
Dispersion correction -0.0130242 Eh
Final Single Point Energy -2917.97883695 Eh
Nuclear Repulsion 1079.34271584 Eh

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