GENERAL INFO

Title: Tetradifon_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342939
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H6Cl4O2S
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 C10 1.715737
Cl2 C14 1.712510
Cl3 C16 1.710663
Cl4 C19 1.721421
S5 C9 1.774851
S5 O7 1.446785
S5 C8 1.796031
S5 O6 1.452441
C8 C10 1.391400
C8 C11 1.385886
C9 C13 1.385592
C9 C12 1.388355
C10 C15 1.384385
C11 C14 1.383750
C11 H20 1.081265
C12 H21 1.081721
C12 C17 1.382036
C13 C18 1.385261
C13 H22 1.080736
C14 C16 1.391109
C15 H23 1.080774
C15 C16 1.385621
C17 H24 1.080745
C17 C19 1.388745
C18 H25 1.080865
C18 C19 1.386208

Total SCF energy

Value Units
Total Energy -2850.40629085 Eh
Nuclear Repulsion 2086.46486483 Eh
Electronic Energy -4936.87115568 Eh
One Electron Energy -8075.40067868 Eh
Two Electron Energy 3138.52952300 Eh
Potential Energy -5694.87934505 Eh
Kinetic Energy 2844.47305419 Eh
Virial Ratio 2.00208588
Dispersion correction -0.014724689 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.38107 -11.21114 0.16993
y -5.51177 6.85149 1.33972
z -1.28904 1.27142 -0.01761
μ [Debye] 3.43287

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2850.40629085 Eh
Final Single Point Energy -2850.42101554
Nuclear Repulsion 2086.46486483 Eh
Dispersion correction -0.014724689 Eh

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