GENERAL INFO

Title: Se_30_R_1_30_R_1_30_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488049
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8N2Se
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 H10 1.017188
N1 H9 1.017291
N1 Se2 1.738023
Se2 N3 1.930363
N3 C4 1.350731
N3 C8 1.358319
C4 H11 1.083223
C4 C5 1.371586
C5 C6 1.449125
C5 H12 1.084255
C6 H13 1.114199
C6 C7 1.450411
C6 H14 1.113739
C7 C8 1.367467
C7 H15 1.084103
C8 H16 1.084076

Total SCF energy

Value Units
Total Energy -2704.04593581 Eh
Nuclear Repulsion 602.91955702 Eh
Electronic Energy -3306.96549283 Eh
One Electron Energy -4921.03280744 Eh
Two Electron Energy 1614.06731461 Eh
Potential Energy -5405.63130133 Eh
Kinetic Energy 2701.58536552 Eh
Virial Ratio 2.00091079
MP2 Energy -2704.94356984 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -22.00306 18.85714 -3.14592
y 11.47114 -9.98017 1.49097
z 5.91937 -5.14608 0.77329
μ [Debye] 9.06456

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2704.04593581 Eh
Dispersion correction -0.01226865 Eh
Final Single Point Energy -2704.95583849 Eh
Nuclear Repulsion 602.91955702 Eh
MP2 Energy -2704.94356984 Eh

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