GENERAL INFO

Title: S_6_P_1_6_F_P_1_6_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487730
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10F2S
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 0

Bond distances

Atom1 Atom2 Distance
F1 S2 1.729047
S2 F9 1.731555
S2 C3 1.799194
S2 C10 1.793523
C3 C8 1.387334
C3 C4 1.388006
C4 C5 1.384906
C4 H16 1.079282
C5 C6 1.387352
C5 H17 1.081703
C6 H18 1.081933
C6 C7 1.385392
C7 C8 1.387487
C7 H19 1.081660
C8 H20 1.079266
C10 C15 1.385864
C10 C11 1.386463
C11 C12 1.385539
C11 H21 1.080620
C12 H22 1.081705
C12 C13 1.387370
C13 C14 1.385839
C13 H23 1.081835
C14 C15 1.386698
C14 H24 1.081580
C15 H25 1.080265

Total SCF energy

Value Units
Total Energy -1059.29274911 Eh
Nuclear Repulsion 1108.69401590 Eh
Electronic Energy -2167.98676501 Eh
One Electron Energy -3656.81229024 Eh
Two Electron Energy 1488.82552524 Eh
Potential Energy -2113.20675792 Eh
Kinetic Energy 1053.91400881 Eh
Virial Ratio 2.00510359

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.66985 -0.60885 0.06100
y 4.69652 -4.20931 0.48721
z -9.51207 8.52355 -0.98852
μ [Debye] 2.80552

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1059.29274911 Eh
Dispersion correction -0.01826604 Eh
Final Single Point Energy -1059.26808032 Eh
Nuclear Repulsion 1108.6940159 Eh

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