GENERAL INFO

Title: Thiacloprid_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352544
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9ClN4S
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 1.734248
S2 C10 1.752767
S2 C9 1.821180
N3 C7 1.454813
N3 C10 1.324712
N3 C8 1.453138
N4 C16 1.307884
N4 C10 1.303015
N5 C13 1.331371
N5 C15 1.309373
N6 C16 1.163181
C7 H18 1.089453
C7 C9 1.517354
C7 H17 1.092415
C8 C11 1.501935
C8 H19 1.091441
C8 H20 1.088361
C9 H21 1.088388
C9 H22 1.086612
C11 C13 1.384789
C11 C12 1.392716
C12 C14 1.380785
C12 H23 1.082701
C13 H24 1.083965
C14 H25 1.080247
C14 C15 1.387305

Solvation input

CPCM Dielectric -0.04570535Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1463.95228928 Eh
Nuclear Repulsion 1229.22016876 Eh
Electronic Energy -2693.17245804 Eh
One Electron Energy -4446.09001355 Eh
Two Electron Energy 1752.91755551 Eh
Potential Energy -2923.99079143 Eh
Kinetic Energy 1460.03850216 Eh
Virial Ratio 2.00268061
Dispersion correction -0.011268473 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.47198 10.48864 1.01666
y 8.55827 -4.81177 3.74650
z -3.73896 3.32353 -0.41543
μ [Debye] 9.92359

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1463.95228928 Eh
Final Single Point Energy -1463.96355775
CPCM Dielectric -0.04570535 Eh
Nuclear Repulsion 1229.22016876 Eh
Dispersion correction -0.011268473 Eh

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