GENERAL INFO

Title: Se_21_R_1_21_R_1_21_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487928
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16N2Se
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 C2 1.487594
N1 H10 1.021126
N1 Se4 1.712793
C2 C3 1.507939
C2 H11 1.093110
C2 H12 1.093540
C3 H14 1.090074
C3 H13 1.093331
C3 H15 1.094061
Se4 N5 1.710887
N5 C8 1.477320
N5 C6 1.488602
C6 H17 1.094489
C6 H16 1.094711
C6 C7 1.508556
C7 H18 1.093479
C7 H19 1.090818
C7 H20 1.093815
C8 H21 1.090458
C8 C9 1.527488
C8 H22 1.094079
C9 H23 1.089634
C9 H25 1.088311
C9 H24 1.089855

Total SCF energy

Value Units
Total Energy -2746.75747183 Eh
Nuclear Repulsion 823.02539337 Eh
Electronic Energy -3569.78286520 Eh
One Electron Energy -5410.19693290 Eh
Two Electron Energy 1840.41406770 Eh
Potential Energy -5488.99068526 Eh
Kinetic Energy 2742.23321343 Eh
Virial Ratio 2.00164984

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -6.26900 6.04486 -0.22414
y -7.96894 7.11453 -0.85441
z 1.00201 -1.24828 -0.24627
μ [Debye] 2.33085

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2746.75747183 Eh
Dispersion correction -0.0136199 Eh
Final Single Point Energy -2746.72484925 Eh
Nuclear Repulsion 823.02539337 Eh

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