GENERAL INFO

Title: THIACLOPRID_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285520
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 1.689102
S2 C9 1.807063
S2 C10 1.741723
N3 C7 1.466090
N3 C8 1.450820
N3 C10 1.371421
N4 C16 1.318288
N4 C10 1.286204
N5 C13 1.345955
N5 C15 1.339477
N5 H26 1.012040
N6 C16 1.157214
C7 C9 1.517059
C7 H18 1.094664
C7 H17 1.089968
C8 C11 1.510744
C8 H19 1.092613
C8 H20 1.090890
C9 H22 1.088789
C9 H21 1.086557
C11 C12 1.397115
C11 C13 1.367950
C12 C14 1.378724
C12 H23 1.083465
C13 H24 1.080200
C14 C15 1.380569
C14 H25 1.079709

Total SCF energy

Value Units
Total Energy -1464.28473444 Eh
Nuclear Repulsion 1282.08943552 Eh
Electronic Energy -2746.37416996 Eh
One Electron Energy -4534.49697133 Eh
Two Electron Energy 1788.12280137 Eh
Potential Energy -2924.65216130 Eh
Kinetic Energy 1460.36742686 Eh
Virial Ratio 2.00268241
Dispersion correction -0.013119225 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 13.83171 -14.88305 -1.05135
y -10.11630 6.81188 -3.30442
z 5.93646 -5.93170 0.00476
μ [Debye] 8.81404

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1464.28473444 Eh
Final Single Point Energy -1464.29790211
Nuclear Repulsion 1282.08943552 Eh
Zero point vibrational energy 0.19897863 Eh
Dispersion correction -0.013119225 Eh
Total enthalpy -1464.08385609 Eh
Final Gibbs free energy -1464.1398379 Eh

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