GENERAL INFO

Title: S_6_P_1_6_F_1_P_1_6_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487727
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10FS
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 1.601652
S2 C9 1.741918
S2 C3 1.742171
C3 C8 1.397012
C3 C4 1.393146
C4 H15 1.080595
C4 C5 1.382170
C5 H16 1.080897
C5 C6 1.389740
C6 H17 1.081505
C6 C7 1.389054
C7 C8 1.381622
C7 H18 1.080754
C8 H19 1.083363
C9 C10 1.391417
C9 C14 1.394425
C10 C11 1.385062
C10 H20 1.082969
C11 C12 1.386933
C11 H21 1.080747
C12 C13 1.391695
C12 H22 1.081478
C13 H23 1.081034
C13 C14 1.381615
C14 H24 1.082026

Total SCF energy

Value Units
Total Energy -959.38193269 Eh
Nuclear Repulsion 943.55222166 Eh
Electronic Energy -1902.93415434 Eh
One Electron Energy -3168.59621222 Eh
Two Electron Energy 1265.66205787 Eh
Potential Energy -1913.99303710 Eh
Kinetic Energy 954.61110441 Eh
Virial Ratio 2.00499767

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.11210 0.08797 -0.02413
y 2.58311 -2.70247 -0.11936
z 8.74086 -7.99327 0.74759
μ [Debye] 1.92527

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -959.38193269 Eh
Dispersion correction -0.01711379 Eh
Final Single Point Energy -959.36532051 Eh
Nuclear Repulsion 943.55222166 Eh

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