GENERAL INFO

Title: Se_20_R_1_20_R_1_20_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487916
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2Se
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 Se4 1.706528
N1 C2 1.487595
N1 H8 1.025083
C2 C3 1.506122
C2 H9 1.094858
C2 H10 1.094660
C3 H13 1.094191
C3 H11 1.094320
C3 H12 1.090514
Se4 N5 1.706283
N5 C6 1.488867
N5 H14 1.025026
C6 C7 1.506407
C6 H16 1.094693
C6 H15 1.094670
C7 H17 1.090514
C7 H19 1.094227
C7 H18 1.094291

Total SCF energy

Value Units
Total Energy -2668.27096386 Eh
Nuclear Repulsion 585.33949382 Eh
Electronic Energy -3253.61045768 Eh
One Electron Energy -4834.72910561 Eh
Two Electron Energy 1581.11864793 Eh
Potential Energy -5332.70133689 Eh
Kinetic Energy 2664.43037304 Eh
Virial Ratio 2.00144143

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.01217 0.00098 -0.01118
y 0.57077 -1.93747 -1.36670
z -0.01903 -0.06174 -0.08077
μ [Debye] 3.48006

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2668.27096386 Eh
Dispersion correction -0.00901813 Eh
Final Single Point Energy -2668.243099 Eh
Nuclear Repulsion 585.33949382 Eh

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