GENERAL INFO

Title: Se_33_P_1_33_F_1_P_1_33_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488075
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8FSe
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 1

Bond distances

Atom1 Atom2 Distance
F1 Se2 1.719339
Se2 C10 1.877082
Se2 C3 1.877905
C3 C8 1.383114
C3 C4 1.400406
C4 C5 1.381516
C4 C9 1.465712
C5 H15 1.081713
C5 C6 1.392932
C6 C7 1.387644
C6 H16 1.081479
C7 C8 1.389177
C7 H17 1.080683
C8 H18 1.082140
C9 C14 1.381466
C9 C10 1.398871
C10 C11 1.381618
C11 C12 1.389312
C11 H19 1.082138
C12 H20 1.080585
C12 C13 1.387417
C13 C14 1.392922
C13 H21 1.081293
C14 H22 1.081623

Total SCF energy

Value Units
Total Energy -2960.91099970 Eh
Nuclear Repulsion 1217.78420019 Eh
Electronic Energy -4178.69519989 Eh
One Electron Energy -6504.95684267 Eh
Two Electron Energy 2326.26164279 Eh
Potential Energy -5915.97179441 Eh
Kinetic Energy 2955.06079471 Eh
Virial Ratio 2.00197972

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.31386 2.23696 -0.07689
y -26.31696 25.45902 -0.85794
z -5.79304 6.20709 0.41405
μ [Debye] 2.42927

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2960.9109997 Eh
Dispersion correction -0.01656228 Eh
Final Single Point Energy -2960.89534975 Eh
Nuclear Repulsion 1217.78420019 Eh

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