GENERAL INFO

Title: isotianil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400632
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H5Cl2N3OS
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 C14 1.701857
Cl2 C17 1.703869
S3 N6 1.642484
S3 C9 1.711621
O4 C10 1.218368
N5 H19 1.010975
N5 C10 1.349336
N5 C8 1.395428
N6 C17 1.291759
N7 C18 1.154483
C8 C12 1.392671
C8 C11 1.408530
C9 C10 1.482049
C9 C14 1.365530
C11 C13 1.393209
C11 C18 1.423007
C12 H20 1.076139
C12 C15 1.386618
C13 C16 1.380866
C13 H21 1.081408
C14 C17 1.421787
C15 C16 1.387037
C15 H22 1.081626
C16 H23 1.080595

Solvation input

CPCM Dielectric -0.02123519Eh

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 -1980.32998063 Eh
Nuclear Repulsion 1570.41137341 Eh
Electronic Energy -3550.74135404 Eh
One Electron Energy -5840.50011923 Eh
Two Electron Energy 2289.75876519 Eh
Potential Energy -3956.00575432 Eh
Kinetic Energy 1975.67577370 Eh
Virial Ratio 2.00235575
Dispersion correction -0.010532718 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.04409 -24.81000 2.23409
y -6.30417 5.91382 -0.39035
z 0.00188 0.01424 0.01613
μ [Debye] 5.76477

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1980.32998063 Eh
Final Single Point Energy -1980.34051335
CPCM Dielectric -0.02123519 Eh
Nuclear Repulsion 1570.41137341 Eh
Dispersion correction -0.010532718 Eh

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