GENERAL INFO

Title: dichlobentiazox_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400645
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 1.699780
Cl2 C20 1.706348
S3 O6 1.448737
S3 O7 1.449524
S3 C10 1.776145
S3 N8 1.666970
S4 C18 1.712284
S4 N9 1.647729
O5 C12 1.306250
O5 C15 1.433509
N8 C12 1.281404
N9 C20 1.291915
C10 C13 1.374730
C10 C11 1.383731
C11 C12 1.472195
C11 C14 1.381982
C13 H21 1.081398
C13 C16 1.392801
C14 C17 1.390724
C14 H22 1.081539
C15 H23 1.088704
C15 H24 1.090581
C15 C18 1.488507
C16 H25 1.081646
C16 C17 1.390226
C17 H26 1.081550
C18 C19 1.360916
C19 C20 1.423485

Solvation input

CPCM Dielectric -0.03280257Eh

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 -2474.83313859 Eh
Nuclear Repulsion 2143.35871314 Eh
Electronic Energy -4618.19185174 Eh
One Electron Energy -7668.40839702 Eh
Two Electron Energy 3050.21654529 Eh
Potential Energy -4943.82271556 Eh
Kinetic Energy 2468.98957697 Eh
Virial Ratio 2.00236678
Dispersion correction -0.013898791 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.89898 23.80040 -2.09858
y -8.90225 5.33631 -3.56594
z -4.28006 2.96299 -1.31706
μ [Debye] 11.03698

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2474.83313859 Eh
Final Single Point Energy -2474.84703738
CPCM Dielectric -0.03280257 Eh
Nuclear Repulsion 2143.35871314 Eh
Dispersion correction -0.013898791 Eh

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