GENERAL INFO

Title: Se_24_R_1_24_R_1_24_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487965
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12N2Se
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 Se8 1.813694
N1 C2 1.353961
N1 H16 1.020596
C2 C7 1.425842
C2 C3 1.424291
C3 H17 1.082981
C3 C4 1.375755
C4 H18 1.081133
C4 C5 1.392204
C5 H19 1.082577
C5 C6 1.410036
C6 C7 1.364123
C6 H20 1.081615
C7 H21 1.084007
Se8 N9 1.816067
N9 H22 1.020551
N9 C10 1.353085
C10 C15 1.425708
C10 C11 1.424739
C11 H23 1.083035
C11 C12 1.376085
C12 C13 1.392146
C12 H24 1.081219
C13 C14 1.409974
C13 H25 1.082539
C14 C15 1.363834
C14 H26 1.081559
C15 H27 1.084015

Total SCF energy

Value Units
Total Energy -2972.45007974 Eh
Nuclear Repulsion 1367.66401731 Eh
Electronic Energy -4340.11409705 Eh
One Electron Energy -6796.22159365 Eh
Two Electron Energy 2456.10749660 Eh
Potential Energy -5941.76033314 Eh
Kinetic Energy 2969.31025340 Eh
Virial Ratio 2.00105743
MP2 Energy -2973.93731334 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 1.52038 -1.46354 0.05684
y -39.32756 37.67761 -1.64995
z -3.89130 3.72950 -0.16180
μ [Debye] 4.21643

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2972.45007974 Eh
Dispersion correction -0.02905361 Eh
Final Single Point Energy -2973.96636695 Eh
Nuclear Repulsion 1367.66401731 Eh
MP2 Energy -2973.93731334 Eh

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