GENERAL INFO

Title: S_34_P_1_34_F_1_P_1_34_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487595
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8FOS
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 S2 1.612798
S2 C3 1.713741
S2 C11 1.714021
C3 C8 1.403051
C3 C4 1.397974
C4 C5 1.388741
C4 O9 1.341103
C5 H16 1.081637
C5 C6 1.379711
C6 C7 1.397578
C6 H17 1.081379
C7 C8 1.372433
C7 H18 1.080204
C8 H19 1.082909
O9 C10 1.340422
C10 C15 1.388955
C10 C11 1.398274
C11 C12 1.403312
C12 C13 1.372633
C12 H20 1.082829
C13 H21 1.080194
C13 C14 1.397762
C14 C15 1.379505
C14 H22 1.081462
C15 H23 1.081689

Total SCF energy

Value Units
Total Energy -1033.26211413 Eh
Nuclear Repulsion 1078.70384444 Eh
Electronic Energy -2111.96595857 Eh
One Electron Energy -3538.60256337 Eh
Two Electron Energy 1426.63660480 Eh
Potential Energy -2061.39952474 Eh
Kinetic Energy 1028.13741061 Eh
Virial Ratio 2.00498445

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.07224 -0.01025 -0.08249
y 6.46370 -6.16887 0.29483
z -1.77023 1.16210 -0.60813
μ [Debye] 1.73058

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1033.26211413 Eh
Dispersion correction -0.01712905 Eh
Final Single Point Energy -1033.24434245 Eh
Nuclear Repulsion 1078.70384444 Eh

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