GENERAL INFO

Title: Se_32_R_1_32_R_1_32_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488073
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12N2Se
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 2

Bond distances

Atom1 Atom2 Distance
N1 Se7 1.844191
N1 C6 1.388222
N1 C2 1.380043
C2 C3 1.351204
C2 H14 1.081549
C3 C4 1.469988
C3 H15 1.082480
C4 H16 1.102742
C4 H17 1.105170
C4 C5 1.472024
C5 C6 1.346696
C5 H18 1.082302
C6 H19 1.081976
Se7 N8 1.839726
N8 C13 1.389125
N8 C9 1.380893
C9 H20 1.081471
C9 C10 1.351093
C10 H21 1.082498
C10 C11 1.470347
C11 C12 1.472069
C11 H23 1.105159
C11 H22 1.102615
C12 C13 1.346341
C12 H24 1.082354
C13 H25 1.081964

Total SCF energy

Value Units
Total Energy -2896.38860990 Eh
Nuclear Repulsion 1132.02845422 Eh
Electronic Energy -4028.41706412 Eh
One Electron Energy -6227.25251257 Eh
Two Electron Energy 2198.83544845 Eh
Potential Energy -5789.82251795 Eh
Kinetic Energy 2893.43390805 Eh
Virial Ratio 2.00102117
MP2 Energy -2897.72670897 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.45904 0.39336 -0.06567
y -14.38687 13.19295 -1.19392
z -25.84825 23.69306 -2.15519
μ [Debye] 6.26469

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2896.3886099 Eh
Dispersion correction -0.0221963 Eh
Final Single Point Energy -2897.74890527 Eh
Nuclear Repulsion 1132.02845422 Eh
MP2 Energy -2897.72670897 Eh

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