GENERAL INFO

Title: Se_21_P_1_21_F_1_P_1_21_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487919
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16FN2Se
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
N1 H11 1.016633
N1 Se4 1.747669
N1 C2 1.480347
C2 H12 1.091547
C2 C3 1.515628
C2 H13 1.089743
C3 H14 1.089074
C3 H16 1.089847
C3 H15 1.090332
Se4 F5 1.745137
Se4 N6 1.729078
N6 C7 1.469774
N6 C9 1.482748
C7 H18 1.091527
C7 H17 1.090143
C7 C8 1.518615
C8 H20 1.088982
C8 H19 1.089268
C8 H21 1.090147
C9 H22 1.091663
C9 H23 1.093666
C9 C10 1.515097
C10 H24 1.089222
C10 H25 1.088716
C10 H26 1.089378

Total SCF energy

Value Units
Total Energy -2846.86726008 Eh
Nuclear Repulsion 990.04857461 Eh
Electronic Energy -3836.91583469 Eh
One Electron Energy -5900.21431553 Eh
Two Electron Energy 2063.29848085 Eh
Potential Energy -5688.57017794 Eh
Kinetic Energy 2841.70291787 Eh
Virial Ratio 2.00181734

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.82807 7.74876 -0.07931
y -11.77484 11.49380 -0.28104
z -8.73783 7.94211 -0.79572
μ [Debye] 2.15446

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2846.86726008 Eh
Dispersion correction -0.0145454 Eh
Final Single Point Energy -2846.83007459 Eh
Nuclear Repulsion 990.04857461 Eh

Report data Creative Commons License
This HTML file Creative Commons License