GENERAL INFO

Title: Clothianidin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352986
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H8ClN5O2S
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 C15 1.706181
S2 C11 1.728934
S2 C15 1.718447
O3 N9 1.232215
O4 N9 1.221081
N5 H18 1.008487
N5 C10 1.449407
N5 C12 1.336783
N6 C12 1.322744
N6 C14 1.445973
N6 H20 1.008505
N7 C15 1.283739
N7 C13 1.367554
N8 C12 1.348313
N8 N9 1.315574
C10 C11 1.492682
C10 H17 1.088500
C10 H16 1.087773
C11 C13 1.356724
C13 H19 1.080442
C14 H21 1.090931
C14 H23 1.084923
C14 H22 1.090286

Solvation input

CPCM Dielectric -0.05074338Eh

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 -1516.05791158 Eh
Nuclear Repulsion 1246.63620156 Eh
Electronic Energy -2762.69411314 Eh
One Electron Energy -4558.95775671 Eh
Two Electron Energy 1796.26364358 Eh
Potential Energy -3028.29917245 Eh
Kinetic Energy 1512.24126087 Eh
Virial Ratio 2.00252384
Dispersion correction -0.009108902 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.03531 13.47595 -0.55936
y -20.02905 14.91415 -5.11490
z -5.32677 4.85741 -0.46935
μ [Debye] 13.13285

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1516.05791158 Eh
Final Single Point Energy -1516.06702048
CPCM Dielectric -0.05074338 Eh
Nuclear Repulsion 1246.63620156 Eh
Dispersion correction -0.009108902 Eh

Report data Creative Commons License
This HTML file Creative Commons License