GENERAL INFO

Title: S_11_P_1_11_F_P_1_11_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487299
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F5S
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.877808
S2 C8 1.795296
S2 F3 1.723694
C4 F5 1.320208
C4 F7 1.318380
C4 F6 1.315506
C8 C9 1.387695
C8 C13 1.388000
C9 C10 1.385937
C9 H14 1.078977
C10 H15 1.081386
C10 C11 1.385407
C11 C12 1.386593
C11 H16 1.081668
C12 C13 1.385207
C12 H17 1.081452
C13 H18 1.079166

Total SCF energy

Value Units
Total Energy -1165.24188121 Eh
Nuclear Repulsion 1028.93631710 Eh
Electronic Energy -2194.17819831 Eh
One Electron Energy -3656.90962577 Eh
Two Electron Energy 1462.73142745 Eh
Potential Energy -2328.58327453 Eh
Kinetic Energy 1163.34139332 Eh
Virial Ratio 2.00163365
MP2 Energy -1166.5899639 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.82158 18.48646 -1.33512
y 1.51459 -1.37745 0.13714
z 2.35582 -2.44926 -0.09344
μ [Debye] 3.41973

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1165.24188121 Eh
Dispersion correction -0.0149021 Eh
Final Single Point Energy -1166.604866 Eh
Nuclear Repulsion 1028.9363171 Eh
MP2 Energy -1166.5899639 Eh

Report data Creative Commons License
This HTML file Creative Commons License