GENERAL INFO

Title: Se_10_R_1_10_R_1_10_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487784
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H5FSe
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 2

Bond distances

Atom1 Atom2 Distance
F1 Se2 1.675376
Se2 C3 1.769259
C3 C8 1.464728
C3 C4 1.453219
C4 H9 1.083334
C4 C5 1.355455
C5 H10 1.083035
C5 C6 1.426806
C6 H11 1.086443
C6 C7 1.421291
C7 C8 1.355796
C7 H12 1.082987
C8 H13 1.086743

Total SCF energy

Value Units
Total Energy -2730.39917911 Eh
Nuclear Repulsion 578.12007767 Eh
Electronic Energy -3308.51925678 Eh
One Electron Energy -4906.98372929 Eh
Two Electron Energy 1598.46447252 Eh
Potential Energy -5456.75335717 Eh
Kinetic Energy 2726.35417807 Eh
Virial Ratio 2.00148367

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -25.03537 21.95907 -3.07629
y 8.44562 -8.21341 0.23221
z 0.08222 -0.11395 -0.03173
μ [Debye] 7.84198

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2730.39917911 Eh
Dispersion correction -0.00761076 Eh
Final Single Point Energy -2730.38651313 Eh
Nuclear Repulsion 578.12007767 Eh

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