GENERAL INFO

Title: THIAMETHOXAM_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285516
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 1.696196
S2 C18 1.726330
S2 C15 1.723977
O3 C11 1.399773
O3 C14 1.368540
O4 N10 1.239087
O5 N10 1.184149
N6 C13 1.477294
N6 C11 1.463833
N6 C12 1.325382
N7 C14 1.532575
N7 C16 1.499451
N7 C12 1.476577
N7 H29 1.052775
N8 N10 1.396000
N8 C12 1.289105
N9 C17 1.365787
N9 C18 1.284749
C11 H19 1.095410
C11 H20 1.086160
C13 C15 1.489563
C13 H21 1.092114
C13 H22 1.087615
C14 H24 1.093381
C14 H23 1.086696
C15 C17 1.357913
C16 H25 1.087657
C16 H27 1.086908
C16 H26 1.086830
C17 H28 1.082162

Total SCF energy

Value Units
Total Energy -1668.98267633 Eh
Nuclear Repulsion 1643.03140712 Eh
Electronic Energy -3312.01408345 Eh
One Electron Energy -5533.82753816 Eh
Two Electron Energy 2221.81345471 Eh
Potential Energy -3333.41995977 Eh
Kinetic Energy 1664.43728345 Eh
Virial Ratio 2.00273089
Dispersion correction -0.014570233 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -19.48789 16.95481 -2.53308
y 10.53335 -8.20012 2.33323
z 0.03810 1.12914 1.16724
μ [Debye] 9.24284

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.98267633 Eh
Final Single Point Energy -1668.9972562
Nuclear Repulsion 1643.03140712 Eh
Zero point vibrational energy 0.21829621 Eh
Dispersion correction -0.014570233 Eh
Total enthalpy -1668.76153939 Eh
Final Gibbs free energy -1668.82292781 Eh

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