GENERAL INFO

Title: Thiamethoxam_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352511
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H10ClN5O3S
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C18 1.702617
S2 C15 1.727429
S2 C18 1.719454
O3 C11 1.402490
O3 C14 1.386821
O4 N10 1.227449
O5 N10 1.218958
N6 C11 1.444594
N6 C13 1.458376
N6 C12 1.345855
N7 C16 1.449988
N7 C14 1.463735
N7 C12 1.327909
N8 C12 1.341228
N8 N10 1.323273
N9 C17 1.365171
N9 C18 1.281963
C11 H19 1.087015
C11 H20 1.095958
C13 C15 1.492774
C13 H22 1.086321
C13 H21 1.090387
C14 H24 1.092126
C14 H23 1.097103
C15 C17 1.357440
C16 H26 1.090759
C16 H25 1.089526
C16 H27 1.084998
C17 H28 1.081226

Solvation input

CPCM Dielectric -0.04580329Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1668.68104386 Eh
Nuclear Repulsion 1668.67679810 Eh
Electronic Energy -3337.35784196 Eh
One Electron Energy -5606.86122984 Eh
Two Electron Energy 2269.50338788 Eh
Potential Energy -3332.91613014 Eh
Kinetic Energy 1664.23508629 Eh
Virial Ratio 2.00267147
Dispersion correction -0.014255765 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.06248 -19.32290 -0.26041
y 12.29234 -8.45823 3.83411
z 3.16980 -3.59773 -0.42793
μ [Debye] 9.82837

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.68104386 Eh
Final Single Point Energy -1668.69529962
CPCM Dielectric -0.04580329 Eh
Nuclear Repulsion 1668.6767981 Eh
Dispersion correction -0.014255765 Eh

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