GENERAL INFO

Title: dichlobentiazox_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400647
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H6Cl2N2O3S2
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 1.704748
Cl2 C20 1.705478
S3 C10 1.785247
S3 O7 1.440321
S3 O6 1.440338
S3 N8 1.684221
S4 C18 1.716637
S4 N9 1.644104
O5 C12 1.309847
O5 C15 1.434066
N8 C12 1.276966
N9 C20 1.290123
C10 C13 1.375409
C10 C11 1.382513
C11 C12 1.472045
C11 C14 1.382582
C13 H21 1.081295
C13 C16 1.391490
C14 H22 1.081290
C14 C17 1.389378
C15 C18 1.489934
C15 H24 1.087586
C15 H23 1.091242
C16 H25 1.081606
C16 C17 1.390650
C17 H26 1.081270
C18 C19 1.364341
C19 C20 1.422759

Total SCF energy

Value Units
Total Energy -2474.81107275 Eh
Nuclear Repulsion 2112.53937043 Eh
Electronic Energy -4587.35044318 Eh
One Electron Energy -7606.09169194 Eh
Two Electron Energy 3018.74124876 Eh
Potential Energy -4943.83576301 Eh
Kinetic Energy 2469.02469026 Eh
Virial Ratio 2.00234359
Dispersion correction -0.013139883 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.31344 25.71141 -1.60203
y -0.52178 -1.54813 -2.06991
z -2.30567 3.22622 0.92056
μ [Debye] 7.05250

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2474.81107275 Eh
Final Single Point Energy -2474.82421263
Nuclear Repulsion 2112.53937043 Eh
Dispersion correction -0.013139883 Eh

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