GENERAL INFO

Title: Thiacloprid_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352556
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 1.726646
S2 C10 1.758930
S2 C9 1.818302
N3 C7 1.444683
N3 C10 1.341299
N3 C8 1.449432
N4 C10 1.285762
N4 C16 1.320349
N5 C13 1.327409
N5 C15 1.307128
N6 C16 1.156937
C7 H18 1.091521
C7 C9 1.521136
C7 H17 1.095488
C8 C11 1.502117
C8 H19 1.093389
C8 H20 1.089584
C9 H21 1.089350
C9 H22 1.087349
C11 C13 1.384927
C11 C12 1.394391
C12 C14 1.378963
C12 H23 1.083490
C13 H24 1.086178
C14 H25 1.080171
C14 C15 1.392240

Total SCF energy

Value Units
Total Energy -1463.92653798 Eh
Nuclear Repulsion 1229.30272352 Eh
Electronic Energy -2693.22926151 Eh
One Electron Energy -4446.94175767 Eh
Two Electron Energy 1753.71249616 Eh
Potential Energy -2924.01591457 Eh
Kinetic Energy 1460.08937659 Eh
Virial Ratio 2.00262803
Dispersion correction -0.011270070 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.67358 10.27505 0.60148
y 8.78391 -6.27935 2.50456
z -3.69126 3.52742 -0.16384
μ [Debye] 6.56031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1463.92653798 Eh
Final Single Point Energy -1463.93780805
Nuclear Repulsion 1229.30272352 Eh
Dispersion correction -0.011270070 Eh

Report data Creative Commons License
This HTML file Creative Commons License