GENERAL INFO

Title: Se_6_P_1_6_O_P_1_6_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488226
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10OSe
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 1.631419
Se2 C3 1.936130
Se2 C9 1.937819
C3 C8 1.384721
C3 C4 1.386399
C4 C5 1.387184
C4 H15 1.084065
C5 C6 1.387530
C5 H16 1.081897
C6 C7 1.387684
C6 H17 1.081933
C7 C8 1.387296
C7 H18 1.081986
C8 H19 1.082997
C9 C14 1.384047
C9 C10 1.386620
C10 H20 1.084010
C10 C11 1.386583
C11 C12 1.388071
C11 H21 1.081939
C12 H22 1.081937
C12 C13 1.387008
C13 C14 1.388051
C13 H23 1.082047
C14 H24 1.082988

Total SCF energy

Value Units
Total Energy -2937.73682354 Eh
Nuclear Repulsion 1196.05248720 Eh
Electronic Energy -4133.78931074 Eh
One Electron Energy -6449.39033665 Eh
Two Electron Energy 2315.60102591 Eh
Potential Energy -5872.45152357 Eh
Kinetic Energy 2934.71470003 Eh
Virial Ratio 2.00102978
MP2 Energy -2939.12749522 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.43528 1.46868 0.03339
y -3.35957 2.06100 -1.29857
z 24.61584 -23.34470 1.27114
μ [Debye] 4.61964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2937.73682354 Eh
Dispersion correction -0.0238886 Eh
Final Single Point Energy -2939.15138382 Eh
Nuclear Repulsion 1196.0524872 Eh
MP2 Energy -2939.12749522 Eh

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