GENERAL INFO

Title: Se_14_P_1_14_O_P_1_14_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487830
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
C1 N2 1.456752
C1 H8 1.089436
C1 H9 1.087879
C1 H7 1.092440
N2 H10 1.014326
N2 Se3 1.829134
Se3 N4 1.844287
Se3 O6 1.609625
N4 C5 1.450740
N4 H11 1.014444
C5 H14 1.096737
C5 H12 1.089300
C5 H13 1.090104

Total SCF energy

Value Units
Total Energy -2665.78827044 Eh
Nuclear Repulsion 514.75045708 Eh
Electronic Energy -3180.53872751 Eh
One Electron Energy -4727.78629847 Eh
Two Electron Energy 1547.24757095 Eh
Potential Energy -5329.23946975 Eh
Kinetic Energy 2663.45119931 Eh
Virial Ratio 2.00087746
MP2 Energy -2666.6037368 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.04954 2.28717 -0.76237
y -8.28352 8.85690 0.57338
z -12.59620 11.56562 -1.03058
μ [Debye] 3.56945

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2665.78827044 Eh
Dispersion correction -0.00893998 Eh
Final Single Point Energy -2666.61267678 Eh
Nuclear Repulsion 514.75045708 Eh
MP2 Energy -2666.6037368 Eh

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