GENERAL INFO

Title: Se_27_R_1_27_R_1_27_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488000
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6N2Se
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 2

Bond distances

Atom1 Atom2 Distance
N1 H8 1.023486
N1 H9 1.021593
N1 Se2 1.725116
Se2 N3 1.767598
N3 C4 1.327704
N3 C7 1.490621
C4 H10 1.080016
C4 C5 1.409511
C5 C6 1.430856
C5 H11 1.083764
C6 H12 1.080284
C6 C7 1.337658
C7 H13 1.083075

Total SCF energy

Value Units
Total Energy -2664.57816672 Eh
Nuclear Repulsion 513.57633186 Eh
Electronic Energy -3178.15449858 Eh
One Electron Energy -4688.16904944 Eh
Two Electron Energy 1510.01455085 Eh
Potential Energy -5325.53223759 Eh
Kinetic Energy 2660.95407087 Eh
Virial Ratio 2.00136195

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -12.94475 12.55045 -0.39430
y -11.82464 10.44706 -1.37758
z 0.52260 -0.47450 0.04810
μ [Debye] 3.64420

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2664.57816672 Eh
Dispersion correction -0.00689204 Eh
Final Single Point Energy -2664.56102487 Eh
Nuclear Repulsion 513.57633186 Eh

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