GENERAL INFO

Title: S_11_R_1_11_R_1_11_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487304
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F3S
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 C2 1.293075
C2 F10 1.293618
C2 F11 1.285634
C2 S3 1.985697
S3 C4 1.636455
C4 C5 1.460165
C4 C9 1.479653
C5 H12 1.080641
C5 C6 1.351156
C6 C7 1.433341
C6 H13 1.082991
C7 H14 1.086671
C7 C8 1.417593
C8 C9 1.353761
C8 H15 1.082853
C9 H16 1.085655

Total SCF energy

Value Units
Total Energy -965.04322294 Eh
Nuclear Repulsion 706.92342105 Eh
Electronic Energy -1671.96664399 Eh
One Electron Energy -2700.82763673 Eh
Two Electron Energy 1028.86099274 Eh
Potential Energy -1926.02469915 Eh
Kinetic Energy 960.98147620 Eh
Virial Ratio 2.00422666

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -18.96798 14.65278 -4.31520
y -0.25284 -0.02622 -0.27906
z -0.11398 0.08384 -0.03015
μ [Debye] 10.99154

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -965.04322294 Eh
Dispersion correction -0.00954378 Eh
Final Single Point Energy -965.01817482 Eh
Nuclear Repulsion 706.92342105 Eh

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