GENERAL INFO

Title: THIAMETHOXAM_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285518
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 1.693793
S2 C18 1.727377
S2 C15 1.722494
O3 C11 1.394847
O3 C14 1.383538
O4 N10 1.198132
O5 N10 1.192542
N6 C13 1.475609
N6 C11 1.461679
N6 C12 1.330510
N7 C14 1.476064
N7 C16 1.459433
N7 C12 1.313941
N8 N10 1.423882
N8 C12 1.380025
N8 H29 1.014873
N9 C17 1.364924
N9 C18 1.285499
C11 H19 1.095553
C11 H20 1.085360
C13 C15 1.495030
C13 H22 1.091376
C13 H21 1.088946
C14 H24 1.096008
C14 H23 1.089223
C15 C17 1.361198
C16 H27 1.089154
C16 H26 1.088048
C16 H25 1.085738
C17 H28 1.083231

Total SCF energy

Value Units
Total Energy -1669.02139074 Eh
Nuclear Repulsion 1670.79885080 Eh
Electronic Energy -3339.82024153 Eh
One Electron Energy -5589.31457327 Eh
Two Electron Energy 2249.49433174 Eh
Potential Energy -3333.49080078 Eh
Kinetic Energy 1664.46941004 Eh
Virial Ratio 2.00273479
Dispersion correction -0.014935718 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 25.59367 -22.86994 2.72373
y -5.72792 3.65625 -2.07167
z -0.57722 1.09555 0.51834
μ [Debye] 8.79741

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1669.02139074 Eh
Final Single Point Energy -1669.0363459
Nuclear Repulsion 1670.7988508 Eh
Zero point vibrational energy 0.21863371 Eh
Dispersion correction -0.014935718 Eh
Total enthalpy -1668.80020562 Eh
Final Gibbs free energy -1668.86132526 Eh

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