GENERAL INFO

Title: dichlobentiazox_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400641
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 1.703870
Cl2 C20 1.705973
S3 N8 1.669164
S3 C10 1.777177
S3 O7 1.448293
S3 O6 1.448413
S4 N9 1.648988
S4 C18 1.709506
O5 C15 1.428277
O5 C12 1.304709
N8 C12 1.281092
N9 C20 1.291818
C10 C11 1.383668
C10 C13 1.375095
C11 C14 1.382247
C11 C12 1.471873
C13 H21 1.081743
C13 C16 1.392933
C14 H22 1.081810
C14 C17 1.390692
C15 H24 1.092614
C15 H23 1.093147
C15 C18 1.483859
C16 H25 1.081727
C16 C17 1.390542
C17 H26 1.081495
C18 C19 1.359216
C19 C20 1.421313

Solvation input

CPCM Dielectric -0.03193395Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2474.83489953 Eh
Nuclear Repulsion 2037.67146232 Eh
Electronic Energy -4512.50636184 Eh
One Electron Energy -7455.44855128 Eh
Two Electron Energy 2942.94218944 Eh
Potential Energy -4943.81449435 Eh
Kinetic Energy 2468.97959482 Eh
Virial Ratio 2.00237155
Dispersion correction -0.012387486 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.87956 27.98502 -0.89455
y 0.35717 -2.26664 -1.90947
z 3.35221 -1.50264 1.84957
μ [Debye] 7.12937

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2474.83489953 Eh
Final Single Point Energy -2474.84728701
CPCM Dielectric -0.03193395 Eh
Nuclear Repulsion 2037.67146232 Eh
Dispersion correction -0.012387486 Eh

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