GENERAL INFO

Title: dichlobentiazox_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400639
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 1.702818
Cl2 C20 1.706758
S3 C10 1.772974
S3 O7 1.450503
S3 O6 1.450372
S3 N8 1.666053
S4 C18 1.715114
S4 N9 1.647409
O5 C12 1.301862
O5 C15 1.436732
N8 C12 1.285869
N9 C20 1.290299
C10 C13 1.374738
C10 C11 1.384482
C11 C12 1.469348
C11 C14 1.381685
C13 H21 1.081582
C13 C16 1.393260
C14 H22 1.081285
C14 C17 1.390821
C15 C18 1.490195
C15 H24 1.086833
C15 H23 1.090223
C16 H25 1.081299
C16 C17 1.390496
C17 H26 1.081115
C18 C19 1.363463
C19 C20 1.420065

Solvation input

CPCM Dielectric -0.03722123Eh

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 -2474.83330152 Eh
Nuclear Repulsion 2109.98349815 Eh
Electronic Energy -4584.81679967 Eh
One Electron Energy -7601.05954587 Eh
Two Electron Energy 3016.24274619 Eh
Potential Energy -4943.82594871 Eh
Kinetic Energy 2468.99264719 Eh
Virial Ratio 2.00236560
Dispersion correction -0.013082414 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.54241 25.35449 -2.18792
y -0.75143 -2.77164 -3.52308
z -2.47174 3.85014 1.37840
μ [Debye] 11.10828

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2474.83330152 Eh
Final Single Point Energy -2474.84638394
CPCM Dielectric -0.03722123 Eh
Nuclear Repulsion 2109.98349815 Eh
Dispersion correction -0.013082414 Eh

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