GENERAL INFO

Title: Se_20_R_1_20_R_1_20_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487917
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2Se
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 Se4 1.706528
N1 C2 1.487595
N1 H8 1.025083
C2 C3 1.506121
C2 H9 1.094859
C2 H10 1.094659
C3 H13 1.094190
C3 H11 1.094321
C3 H12 1.090513
Se4 N5 1.706282
N5 C6 1.488867
N5 H14 1.025025
C6 C7 1.506408
C6 H16 1.094693
C6 H15 1.094669
C7 H17 1.090513
C7 H19 1.094227
C7 H18 1.094291

Total SCF energy

Value Units
Total Energy -2668.40631479 Eh
Nuclear Repulsion 585.36107986 Eh
Electronic Energy -3253.76739465 Eh
One Electron Energy -4835.47525332 Eh
Two Electron Energy 1581.70785867 Eh
Potential Energy -5334.36146800 Eh
Kinetic Energy 2665.95515321 Eh
Virial Ratio 2.00091943
MP2 Energy -2669.26694582 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.01217 0.00275 -0.00942
y 0.57077 -1.82879 -1.25802
z -0.01903 -0.05518 -0.07421
μ [Debye] 3.20327

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2668.40631479 Eh
Dispersion correction -0.01166813 Eh
Final Single Point Energy -2669.27861395 Eh
Nuclear Repulsion 585.36107986 Eh
MP2 Energy -2669.26694582 Eh

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