GENERAL INFO

Title: Thiacloprid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352557
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 1.726668
S2 C10 1.756924
S2 C9 1.817095
N3 C7 1.446906
N3 C10 1.345375
N3 C8 1.451178
N4 C16 1.321095
N4 C10 1.285936
N5 C13 1.326399
N5 C15 1.308233
N6 C16 1.157041
C7 H18 1.095415
C7 H17 1.091151
C7 C9 1.520102
C8 C11 1.503774
C8 H19 1.092431
C8 H20 1.089097
C9 H22 1.089523
C9 H21 1.087389
C11 C13 1.386310
C11 C12 1.394381
C12 C14 1.380071
C12 H23 1.082856
C13 H24 1.086426
C14 H25 1.080279
C14 C15 1.391217

Total SCF energy

Value Units
Total Energy -1463.92728448 Eh
Nuclear Repulsion 1236.04912052 Eh
Electronic Energy -2699.97640500 Eh
One Electron Energy -4460.51186317 Eh
Two Electron Energy 1760.53545817 Eh
Potential Energy -2924.01219071 Eh
Kinetic Energy 1460.08490623 Eh
Virial Ratio 2.00263161
Dispersion correction -0.011493982 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.41494 10.73899 0.32404
y 9.82815 -7.23488 2.59326
z -4.73322 4.31130 -0.42192
μ [Debye] 6.72883

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1463.92728448 Eh
Final Single Point Energy -1463.93877846
Nuclear Repulsion 1236.04912052 Eh
Dispersion correction -0.011493982 Eh

Report data Creative Commons License
This HTML file Creative Commons License