GENERAL INFO

Title: Se_5_P_1_5_O_P_1_5_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488214
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8OSe
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 H12 1.089335
C1 H11 1.090314
C1 H10 1.089925
C1 Se2 1.962641
Se2 C3 1.934076
Se2 O9 1.628014
C3 C8 1.385216
C3 C4 1.387066
C4 C5 1.386985
C4 H13 1.084570
C5 C6 1.387988
C5 H14 1.082039
C6 C7 1.387684
C6 H15 1.082030
C7 C8 1.387696
C7 H16 1.082152
C8 H17 1.083786

Total SCF energy

Value Units
Total Energy -2746.55857983 Eh
Nuclear Repulsion 701.47551573 Eh
Electronic Energy -3448.03409556 Eh
One Electron Energy -5206.60115968 Eh
Two Electron Energy 1758.56706412 Eh
Potential Energy -5490.56402013 Eh
Kinetic Energy 2744.00544030 Eh
Virial Ratio 2.00093044
MP2 Energy -2747.54947327 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.28974 16.74730 -0.54245
y -10.49011 8.72088 -1.76924
z -8.88121 8.96038 0.07917
μ [Debye] 4.70796

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2746.55857983 Eh
Dispersion correction -0.01480684 Eh
Final Single Point Energy -2747.56428011 Eh
Nuclear Repulsion 701.47551573 Eh
MP2 Energy -2747.54947327 Eh

Report data Creative Commons License
This HTML file Creative Commons License