GENERAL INFO

Title: dichlobentiazox_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400636
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 1.704147
Cl2 C20 1.706268
S3 N8 1.667102
S3 C10 1.773002
S3 O7 1.450760
S3 O6 1.451066
S4 N9 1.649006
S4 C18 1.708390
O5 C15 1.428316
O5 C12 1.303635
N8 C12 1.283095
N9 C20 1.292603
C10 C11 1.383575
C10 C13 1.374940
C11 C14 1.382041
C11 C12 1.470820
C13 H21 1.081520
C13 C16 1.393148
C14 H22 1.081570
C14 C17 1.390960
C15 H24 1.092421
C15 H23 1.092793
C15 C18 1.484046
C16 H25 1.081316
C16 C17 1.390707
C17 H26 1.081182
C18 C19 1.359155
C19 C20 1.419638

Solvation input

CPCM Dielectric -0.03856993Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2474.83484924 Eh
Nuclear Repulsion 2038.02168581 Eh
Electronic Energy -4512.85653505 Eh
One Electron Energy -7456.06181628 Eh
Two Electron Energy 2943.20528123 Eh
Potential Energy -4943.81237208 Eh
Kinetic Energy 2468.97752284 Eh
Virial Ratio 2.00237237
Dispersion correction -0.012391335 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.83144 27.95169 -0.87974
y 0.32701 -2.33574 -2.00873
z 3.33814 -1.33936 1.99878
μ [Debye] 7.54192

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2474.83484924 Eh
Final Single Point Energy -2474.84724058
CPCM Dielectric -0.03856993 Eh
Nuclear Repulsion 2038.02168581 Eh
Dispersion correction -0.012391335 Eh

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