GENERAL INFO

Title: tolylfluanid_CONF57_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400296
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H13Cl2FN2O2S2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C19 1.764255
Cl2 C19 1.759361
S3 N9 1.626129
S3 N8 1.715536
S3 O6 1.446238
S3 O7 1.440709
S4 C19 1.801870
S4 N8 1.693313
F5 C19 1.339188
N8 C10 1.431074
N9 C14 1.449907
N9 C15 1.449072
C10 C12 1.386698
C10 C11 1.385041
C11 C16 1.384062
C11 H20 1.081718
C12 H21 1.082909
C12 C17 1.384328
C13 C16 1.391972
C13 C17 1.392284
C13 C18 1.500195
C14 H22 1.089115
C14 H23 1.092168
C14 H24 1.086712
C15 H25 1.090551
C15 H26 1.084400
C15 H27 1.092543
C16 H28 1.083318
C17 H29 1.083125
C18 H31 1.091870
C18 H30 1.089678
C18 H32 1.089178

Total SCF energy

Value Units
Total Energy -2465.54722390 Eh
Nuclear Repulsion 2280.47109356 Eh
Electronic Energy -4746.01831747 Eh
One Electron Energy -7933.57349232 Eh
Two Electron Energy 3187.55517485 Eh
Potential Energy -4925.17965144 Eh
Kinetic Energy 2459.63242754 Eh
Virial Ratio 2.00240475
Dispersion correction -0.019088968 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.73039 26.25018 0.51979
y 7.24511 -7.31842 -0.07330
z -2.97942 2.34407 -0.63535
μ [Debye] 2.09484

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.5472239 Eh
Final Single Point Energy -2465.56631287
Nuclear Repulsion 2280.47109356 Eh
Dispersion correction -0.019088968 Eh

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