GENERAL INFO

Title: Se_5_P_1_5_O_P_1_5_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488213
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8OSe
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 H12 1.089335
C1 H11 1.090315
C1 H10 1.089925
C1 Se2 1.962641
Se2 C3 1.934076
Se2 O9 1.628015
C3 C8 1.385215
C3 C4 1.387065
C4 C5 1.386985
C4 H13 1.084571
C5 C6 1.387989
C5 H14 1.082039
C6 C7 1.387684
C6 H15 1.082030
C7 C8 1.387696
C7 H16 1.082151
C8 H17 1.083787

Total SCF energy

Value Units
Total Energy -2746.43097931 Eh
Nuclear Repulsion 701.59425021 Eh
Electronic Energy -3448.02522952 Eh
One Electron Energy -5206.52394109 Eh
Two Electron Energy 1758.49871157 Eh
Potential Energy -5488.53548232 Eh
Kinetic Energy 2742.10450301 Eh
Virial Ratio 2.00157779

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.28974 16.80615 -0.48360
y -10.49011 8.89877 -1.59135
z -8.88121 8.93454 0.05333
μ [Debye] 4.22970

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2746.43097931 Eh
Dispersion correction -0.01036653 Eh
Final Single Point Energy -2746.41261123 Eh
Nuclear Repulsion 701.59425021 Eh

Report data Creative Commons License
This HTML file Creative Commons License