GENERAL INFO

Title: Thiacloprid_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352547
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 1.734607
S2 C10 1.749788
S2 C9 1.820148
N3 C7 1.456248
N3 C10 1.330738
N3 C8 1.456343
N4 C16 1.308266
N4 C10 1.301483
N5 C13 1.330278
N5 C15 1.310316
N6 C16 1.162843
C7 H18 1.093193
C7 H17 1.088662
C7 C9 1.515821
C8 C11 1.503028
C8 H19 1.089784
C8 H20 1.087924
C9 H22 1.088412
C9 H21 1.086743
C11 C13 1.386194
C11 C12 1.392431
C12 C14 1.382003
C12 H23 1.081852
C13 H24 1.084259
C14 C15 1.386248
C14 H25 1.080427

Solvation input

CPCM Dielectric -0.04391118Eh

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 -1463.95253818 Eh
Nuclear Repulsion 1238.70077695 Eh
Electronic Energy -2702.65331513 Eh
One Electron Energy -4465.28498404 Eh
Two Electron Energy 1762.63166891 Eh
Potential Energy -2923.99847220 Eh
Kinetic Energy 1460.04593402 Eh
Virial Ratio 2.00267567
Dispersion correction -0.011545289 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.28882 10.76205 0.47322
y 9.83834 -5.89238 3.94596
z -5.34012 4.33504 -1.00508
μ [Debye] 10.41973

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1463.95253818 Eh
Final Single Point Energy -1463.96408347
CPCM Dielectric -0.04391118 Eh
Nuclear Repulsion 1238.70077695 Eh
Dispersion correction -0.011545289 Eh

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