GENERAL INFO

Title: S_11_P_1_11_F_1_P_1_11_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487295
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F4S
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 1.588197
S2 C7 1.716506
S2 C3 1.882541
C3 F4 1.309152
C3 F5 1.305440
C3 F6 1.304594
C7 C12 1.400012
C7 C8 1.399286
C8 C9 1.382216
C8 H13 1.083305
C9 C10 1.387872
C9 H14 1.080490
C10 C11 1.394401
C10 H15 1.081573
C11 C12 1.377368
C11 H16 1.080802
C12 H17 1.080467

Total SCF energy

Value Units
Total Energy -1065.21086889 Eh
Nuclear Repulsion 866.02584736 Eh
Electronic Energy -1931.23671625 Eh
One Electron Energy -3172.30834313 Eh
Two Electron Energy 1241.07162689 Eh
Potential Energy -2125.62940847 Eh
Kinetic Energy 1060.41853958 Eh
Virial Ratio 2.00451928

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -18.98266 17.53710 -1.44556
y -0.19015 -0.18946 -0.37961
z -3.48092 3.29933 -0.18158
μ [Debye] 3.82684

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1065.21086889 Eh
Dispersion correction -0.01047211 Eh
Final Single Point Energy -1065.18154989 Eh
Nuclear Repulsion 866.02584736 Eh

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