GENERAL INFO

Title: THIACLOPRID_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285521
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 1.690057
S2 C9 1.807015
S2 C10 1.741596
N3 C7 1.465040
N3 C8 1.450928
N3 C10 1.365821
N4 C16 1.312623
N4 C10 1.287341
N5 C15 1.345340
N5 C13 1.338107
N5 H26 1.012635
N6 C16 1.158234
C7 C9 1.517984
C7 H18 1.094469
C7 H17 1.090095
C8 C11 1.513106
C8 H19 1.091533
C8 H20 1.090719
C9 H22 1.088818
C9 H21 1.086517
C11 C12 1.388215
C11 C13 1.377356
C12 C14 1.387277
C12 H23 1.082921
C13 H24 1.079486
C14 C15 1.375286
C14 H25 1.079749

Total SCF energy

Value Units
Total Energy -1464.28742836 Eh
Nuclear Repulsion 1281.29387850 Eh
Electronic Energy -2745.58130685 Eh
One Electron Energy -4532.89349684 Eh
Two Electron Energy 1787.31218998 Eh
Potential Energy -2924.65637000 Eh
Kinetic Energy 1460.36894164 Eh
Virial Ratio 2.00268322
Dispersion correction -0.013015969 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 14.17451 -15.46238 -1.28787
y -7.73804 5.14591 -2.59213
z 8.67203 -6.95386 1.71817
μ [Debye] 8.55564

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1464.28742836 Eh
Final Single Point Energy -1464.30047873
Nuclear Repulsion 1281.2938785 Eh
Zero point vibrational energy 0.19919014 Eh
Dispersion correction -0.013015969 Eh
Total enthalpy -1464.08631991 Eh
Final Gibbs free energy -1464.14192916 Eh

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