GENERAL INFO

Title: Se_23_R_1_23_R_1_23_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487953
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2Se
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 H10 1.017566
N1 Se2 1.752678
N1 H11 1.017412
Se2 N3 1.850005
N3 C4 1.314163
N3 H12 1.030568
C4 C9 1.449327
C4 C5 1.442859
C5 C6 1.356729
C5 H13 1.083599
C6 C7 1.419547
C6 H14 1.081711
C7 C8 1.409208
C7 H15 1.084565
C8 C9 1.359746
C8 H16 1.081682
C9 H17 1.084674

Total SCF energy

Value Units
Total Energy -2742.06909119 Eh
Nuclear Repulsion 657.85446877 Eh
Electronic Energy -3399.92355996 Eh
One Electron Energy -5080.32629503 Eh
Two Electron Energy 1680.40273507 Eh
Potential Energy -5481.57281009 Eh
Kinetic Energy 2739.50371890 Eh
Virial Ratio 2.00093644
MP2 Energy -2743.03939676 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -21.08681 19.18819 -1.89862
y 4.48966 -4.00960 0.48006
z 15.00305 -13.40670 1.59635
μ [Debye] 6.42203

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2742.06909119 Eh
Dispersion correction -0.01326805 Eh
Final Single Point Energy -2743.0526648 Eh
Nuclear Repulsion 657.85446877 Eh
MP2 Energy -2743.03939676 Eh

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