GENERAL INFO

Title: Se_29_R_1_29_R_1_29_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488025
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8N2Se
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 Se6 1.880402
N1 C5 1.478960
N1 C2 1.302322
C2 C3 1.437412
C2 H12 1.085022
C3 C4 1.345684
C3 H13 1.080068
C4 H14 1.082496
C4 C5 1.491039
C5 H15 1.100442
C5 C11 1.532752
Se6 N7 1.864044
N7 C11 1.472048
N7 C8 1.302729
C8 C9 1.437790
C8 H16 1.084805
C9 C10 1.345662
C9 H17 1.080285
C10 H18 1.082390
C10 C11 1.490994
C11 H19 1.101219

Total SCF energy

Value Units
Total Energy -2818.07790445 Eh
Nuclear Repulsion 909.65886158 Eh
Electronic Energy -3727.73676603 Eh
One Electron Energy -5680.81552084 Eh
Two Electron Energy 1953.07875481 Eh
Potential Energy -5633.42458236 Eh
Kinetic Energy 2815.34667791 Eh
Virial Ratio 2.00097012
MP2 Energy -2819.19300582 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.43167 1.33347 -0.09820
y -0.69132 0.63270 -0.05861
z 25.68662 -23.78475 1.90187
μ [Debye] 4.84289

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2818.07790445 Eh
Dispersion correction -0.01783803 Eh
Final Single Point Energy -2819.21084385 Eh
Nuclear Repulsion 909.65886158 Eh
MP2 Energy -2819.19300582 Eh

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