GENERAL INFO

Title: Se_23_P_1_23_F_1_P_1_23_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487944
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8FN2Se
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.018694
N1 H12 1.014356
N1 Se2 1.737070
Se2 F3 1.726789
Se2 N4 1.742754
N4 C5 1.435698
N4 H13 1.016024
C5 C6 1.390179
C5 C10 1.390018
C6 H14 1.082254
C6 C7 1.385527
C7 H15 1.081084
C7 C8 1.388477
C8 H16 1.081377
C8 C9 1.387575
C9 H17 1.081137
C9 C10 1.386635
C10 H18 1.082245

Total SCF energy

Value Units
Total Energy -2842.18560755 Eh
Nuclear Repulsion 850.34635558 Eh
Electronic Energy -3692.53196314 Eh
One Electron Energy -5617.01549673 Eh
Two Electron Energy 1924.48353360 Eh
Potential Energy -5681.57499168 Eh
Kinetic Energy 2839.38938413 Eh
Virial Ratio 2.00098480
MP2 Energy -2843.30127165 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -27.71994 28.37145 0.65151
y 9.93486 -9.78413 0.15073
z -5.59800 4.98998 -0.60802
μ [Debye] 2.29730

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2842.18560755 Eh
Dispersion correction -0.01502912 Eh
Final Single Point Energy -2843.31630078 Eh
Nuclear Repulsion 850.34635558 Eh
MP2 Energy -2843.30127165 Eh

Report data Creative Commons License
This HTML file Creative Commons License