GENERAL INFO

Title: Se_5_P_1_5_F_P_1_5_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488211
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8F2Se
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 H11 1.089060
C1 H12 1.086912
C1 Se2 1.945607
C1 H13 1.086390
Se2 F4 1.838687
Se2 C5 1.938966
Se2 F3 1.836136
C5 C6 1.388921
C5 C10 1.389734
C6 H14 1.078860
C6 C7 1.387636
C7 C8 1.385610
C7 H15 1.081829
C8 C9 1.386092
C8 H16 1.082069
C9 C10 1.386912
C9 H17 1.082000
C10 H18 1.079050

Total SCF energy

Value Units
Total Energy -2870.88764587 Eh
Nuclear Repulsion 879.30822801 Eh
Electronic Energy -3750.19587389 Eh
One Electron Energy -5737.21502297 Eh
Two Electron Energy 1987.01914909 Eh
Potential Energy -5739.06250016 Eh
Kinetic Energy 2868.17485429 Eh
Virial Ratio 2.00094583
MP2 Energy -2872.02859597 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.89294 18.33314 -0.55980
y 9.79082 -9.18187 0.60895
z 10.33509 -9.70273 0.63236
μ [Debye] 2.64650

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2870.88764587 Eh
Dispersion correction -0.01542673 Eh
Final Single Point Energy -2872.0440227 Eh
Nuclear Repulsion 879.30822801 Eh
MP2 Energy -2872.02859597 Eh

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