GENERAL INFO

Title: THIACLOPRID_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285525
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H10ClN4S
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Cl1 C15 1.689681
S2 C9 1.814035
S2 C10 1.740519
N3 C7 1.460553
N3 C8 1.445458
N3 C10 1.367201
N4 C16 1.333417
N4 C10 1.288183
N5 C13 1.343195
N5 C15 1.342566
N5 H26 1.012506
N6 C16 1.152750
C7 C9 1.520536
C7 H17 1.094854
C7 H18 1.089406
C8 C11 1.510246
C8 H20 1.094854
C8 H19 1.091048
C9 H21 1.088445
C9 H22 1.086459
C11 C12 1.394150
C11 C13 1.372473
C12 C14 1.383395
C12 H23 1.083791
C13 H24 1.079763
C14 C15 1.378232
C14 H25 1.079945

Total SCF energy

Value Units
Total Energy -1464.28767425 Eh
Nuclear Repulsion 1263.52587372 Eh
Electronic Energy -2727.81354798 Eh
One Electron Energy -4497.32130108 Eh
Two Electron Energy 1769.50775311 Eh
Potential Energy -2924.65596029 Eh
Kinetic Energy 1460.36828604 Eh
Virial Ratio 2.00268384
Dispersion correction -0.011742292 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -13.03481 15.15201 2.11720
y -13.96766 10.13787 -3.82979
z 1.65946 -2.50823 -0.84877
μ [Debye] 11.33033

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1464.28767425 Eh
Final Single Point Energy -1464.29945312
Nuclear Repulsion 1263.52587372 Eh
Zero point vibrational energy 0.19898026 Eh
Dispersion correction -0.011742292 Eh
Total enthalpy -1464.08532606 Eh
Final Gibbs free energy -1464.14170742 Eh

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