GENERAL INFO

Title: dichlobentiazox_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400642
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 1.703553
Cl2 C20 1.706112
S3 N8 1.669950
S3 O7 1.449275
S3 O6 1.449308
S3 C10 1.774571
S4 N9 1.647979
S4 C18 1.708416
O5 C15 1.427684
O5 C12 1.304732
N8 C12 1.281653
N9 C20 1.292027
C10 C11 1.383735
C10 C13 1.374764
C11 C14 1.382065
C11 C12 1.471775
C13 H21 1.081651
C13 C16 1.392776
C14 C17 1.390924
C14 H22 1.081858
C15 H23 1.093085
C15 H24 1.093182
C15 C18 1.483880
C16 C17 1.390474
C16 H25 1.081697
C17 H26 1.081514
C18 C19 1.359303
C19 C20 1.420506

Solvation input

CPCM Dielectric -0.03180437Eh

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 -2474.83537259 Eh
Nuclear Repulsion 2035.39200070 Eh
Electronic Energy -4510.22737329 Eh
One Electron Energy -7450.88978536 Eh
Two Electron Energy 2940.66241207 Eh
Potential Energy -4943.81320391 Eh
Kinetic Energy 2468.97783132 Eh
Virial Ratio 2.00237246
Dispersion correction -0.012333005 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -29.14978 28.24126 -0.90851
y -2.49738 0.20819 -2.28919
z 1.35825 -0.01013 1.34812
μ [Debye] 7.13662

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2474.83537259 Eh
Final Single Point Energy -2474.84770559
CPCM Dielectric -0.03180437 Eh
Nuclear Repulsion 2035.3920007 Eh
Dispersion correction -0.012333005 Eh

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