GENERAL INFO

Title: S_11_P_1_11_F_P_1_11_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487298
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F5S
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 1.701084
S2 C4 1.877809
S2 C8 1.795296
S2 F3 1.723693
C4 F5 1.320208
C4 F7 1.318380
C4 F6 1.315506
C8 C9 1.387695
C8 C13 1.388001
C9 C10 1.385936
C9 H14 1.078977
C10 H15 1.081386
C10 C11 1.385407
C11 C12 1.386593
C11 H16 1.081669
C12 C13 1.385207
C12 H17 1.081452
C13 H18 1.079165

Total SCF energy

Value Units
Total Energy -1165.15245969 Eh
Nuclear Repulsion 1028.94315880 Eh
Electronic Energy -2194.09561849 Eh
One Electron Energy -3656.74958161 Eh
Two Electron Energy 1462.65396312 Eh
Potential Energy -2324.87622579 Eh
Kinetic Energy 1159.72376609 Eh
Virial Ratio 2.00468102

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.82158 18.65017 -1.17142
y 1.51459 -1.35617 0.15842
z 2.35582 -2.50885 -0.15303
μ [Debye] 3.02968

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1165.15245969 Eh
Dispersion correction -0.01144575 Eh
Final Single Point Energy -1165.11159548 Eh
Nuclear Repulsion 1028.9431588 Eh

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