GENERAL INFO

Title: Se_29_P_1_29_O_P_1_29_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488022
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8N2OSe
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 0

Bond distances

Atom1 Atom2 Distance
O1 Se2 1.597568
Se2 N8 1.840678
Se2 N3 1.838667
N3 C4 1.372869
N3 C7 1.375870
C4 C5 1.363399
C4 H13 1.076897
C5 C6 1.422175
C5 H14 1.077774
C6 H15 1.077594
C6 C7 1.362573
C7 H16 1.078245
N8 C9 1.373195
N8 C12 1.376026
C9 C10 1.363505
C9 H17 1.076833
C10 C11 1.421820
C10 H18 1.077900
C11 H19 1.077736
C11 C12 1.362471
C12 H20 1.078240

Total SCF energy

Value Units
Total Energy -2893.74851235 Eh
Nuclear Repulsion 1051.05870134 Eh
Electronic Energy -3944.80721369 Eh
One Electron Energy -6100.90833366 Eh
Two Electron Energy 2156.10111997 Eh
Potential Energy -5784.58008156 Eh
Kinetic Energy 2890.83156922 Eh
Virial Ratio 2.00100903
MP2 Energy -2895.03032134 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.24616 -0.29389 -0.04772
y 20.66924 -20.39524 0.27400
z 0.93950 0.10213 1.04163
μ [Debye] 2.74035

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2893.74851235 Eh
Dispersion correction -0.01792657 Eh
Final Single Point Energy -2895.04824791 Eh
Nuclear Repulsion 1051.05870134 Eh
MP2 Energy -2895.03032134 Eh

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