GENERAL INFO

Title: THIAMETHOXAM_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285517
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C8H11ClN5O3S
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 C18 1.694365
S2 C18 1.726598
S2 C15 1.720487
O3 C11 1.395075
O3 C14 1.383436
O4 N10 1.198461
O5 N10 1.191685
N6 C13 1.465301
N6 C11 1.461274
N6 C12 1.330977
N7 C14 1.477160
N7 C16 1.459424
N7 C12 1.313691
N8 N10 1.423346
N8 C12 1.379022
N8 H29 1.013296
N9 C17 1.365801
N9 C18 1.285700
C11 H19 1.095506
C11 H20 1.085138
C13 C15 1.502063
C13 H22 1.091934
C13 H21 1.089689
C14 H24 1.095982
C14 H23 1.089188
C15 C17 1.359815
C16 H27 1.089085
C16 H26 1.088120
C16 H25 1.085827
C17 H28 1.082023

Total SCF energy

Value Units
Total Energy -1669.01941733 Eh
Nuclear Repulsion 1659.36651537 Eh
Electronic Energy -3328.38593270 Eh
One Electron Energy -5566.49176411 Eh
Two Electron Energy 2238.10583141 Eh
Potential Energy -3333.48543192 Eh
Kinetic Energy 1664.46601459 Eh
Virial Ratio 2.00273565
Dispersion correction -0.014770666 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 28.78521 -25.64773 3.13748
y -8.29605 6.67056 -1.62549
z 3.31590 -3.04513 0.27077
μ [Debye] 9.00791

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1669.01941733 Eh
Final Single Point Energy -1669.03422341
Nuclear Repulsion 1659.36651537 Eh
Zero point vibrational energy 0.2185204 Eh
Dispersion correction -0.014770666 Eh
Total enthalpy -1668.79811526 Eh
Final Gibbs free energy -1668.85961659 Eh

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