GENERAL INFO

Title: Se_19_P_1_19_O_P_1_19_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487890
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8N2OSe
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
N1 H7 1.015838
N1 Se2 1.832216
N1 H8 1.013939
Se2 O6 1.608559
Se2 N3 1.845115
N3 H9 1.015537
N3 C4 1.455131
C4 H10 1.093080
C4 H11 1.091784
C4 C5 1.523871
C5 H14 1.091389
C5 H12 1.091055
C5 H13 1.090676

Total SCF energy

Value Units
Total Energy -2665.80116683 Eh
Nuclear Repulsion 502.80028596 Eh
Electronic Energy -3168.60145279 Eh
One Electron Energy -4703.74953924 Eh
Two Electron Energy 1535.14808645 Eh
Potential Energy -5329.23901061 Eh
Kinetic Energy 2663.43784378 Eh
Virial Ratio 2.00088732
MP2 Energy -2666.61690046 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.94818 13.10689 -0.84129
y -8.06470 8.17304 0.10834
z -8.25208 7.08197 -1.17010
μ [Debye] 3.67343

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2665.80116683 Eh
Dispersion correction -0.00862988 Eh
Final Single Point Energy -2666.62553034 Eh
Nuclear Repulsion 502.80028596 Eh
MP2 Energy -2666.61690046 Eh

Report data Creative Commons License
This HTML file Creative Commons License