GENERAL INFO

Title: Thiacloprid_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352554
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 1.726009
S2 C9 1.817819
S2 C10 1.758066
N3 C10 1.347997
N3 C7 1.446142
N3 C8 1.445658
N4 C10 1.283063
N4 C16 1.320237
N5 C13 1.323997
N5 C15 1.310667
N6 C16 1.156959
C7 H17 1.096238
C7 C9 1.519535
C7 H18 1.090660
C8 H19 1.095955
C8 C11 1.504422
C8 H20 1.090447
C9 H22 1.087378
C9 H21 1.089420
C11 C13 1.390179
C11 C12 1.388969
C12 C14 1.382968
C12 H23 1.083641
C13 H24 1.085332
C14 H25 1.080206
C14 C15 1.387812

Total SCF energy

Value Units
Total Energy -1463.92544486 Eh
Nuclear Repulsion 1220.16642959 Eh
Electronic Energy -2684.09187444 Eh
One Electron Energy -4428.62669223 Eh
Two Electron Energy 1744.53481779 Eh
Potential Energy -2924.00656286 Eh
Kinetic Energy 1460.08111800 Eh
Virial Ratio 2.00263295
Dispersion correction -0.011053020 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.60594 9.08226 1.47632
y 8.16753 -5.29328 2.87425
z -6.95856 5.57663 -1.38193
μ [Debye] 8.93273

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1463.92544486 Eh
Final Single Point Energy -1463.93649788
Nuclear Repulsion 1220.16642959 Eh
Dispersion correction -0.011053020 Eh

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