GENERAL INFO

Title: Se_16_R_1_16_R_1_16_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487857
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
C1 H8 1.091781
C1 N2 1.484644
C1 H9 1.091063
C1 H10 1.089359
N2 Se4 1.715792
N2 C3 1.468007
C3 H11 1.091402
C3 H13 1.091899
C3 H12 1.084890
Se4 N5 1.715469
N5 C6 1.484955
N5 C7 1.467887
C6 H15 1.091544
C6 H16 1.089531
C6 H14 1.091137
C7 H17 1.091827
C7 H18 1.091389
C7 H19 1.084763

Total SCF energy

Value Units
Total Energy -2668.39550689 Eh
Nuclear Repulsion 601.48223353 Eh
Electronic Energy -3269.87774043 Eh
One Electron Energy -4867.60594025 Eh
Two Electron Energy 1597.72819982 Eh
Potential Energy -5334.35631776 Eh
Kinetic Energy 2665.96081087 Eh
Virial Ratio 2.00091325
MP2 Energy -2669.26148282 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.85941 0.80551 -0.05390
y -13.45769 12.61573 -0.84196
z 7.16190 -6.71643 0.44547
μ [Debye] 2.42504

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2668.39550689 Eh
Dispersion correction -0.01227753 Eh
Final Single Point Energy -2669.27376034 Eh
Nuclear Repulsion 601.48223353 Eh
MP2 Energy -2669.26148282 Eh

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