GENERAL INFO

Title: Thiamethoxam_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352518
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 1.704176
S2 C18 1.719084
S2 C15 1.723279
O3 C14 1.386807
O3 C11 1.401336
O4 N10 1.220421
O5 N10 1.229403
N6 C11 1.446220
N6 C13 1.454275
N6 C12 1.340470
N7 C12 1.325598
N7 C14 1.464301
N7 C16 1.447612
N8 C12 1.345367
N8 N10 1.317012
N9 C17 1.364703
N9 C18 1.281955
C11 H19 1.086568
C11 H20 1.096193
C13 H21 1.089950
C13 C15 1.498699
C13 H22 1.089489
C14 H23 1.097284
C14 H24 1.091310
C15 C17 1.358417
C16 H27 1.086993
C16 H26 1.089726
C16 H25 1.090002
C17 H28 1.081288

Solvation input

CPCM Dielectric -0.05149492Eh

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 -1668.68059557 Eh
Nuclear Repulsion 1713.10986754 Eh
Electronic Energy -3381.79046311 Eh
One Electron Energy -5697.24761104 Eh
Two Electron Energy 2315.45714793 Eh
Potential Energy -3332.92094567 Eh
Kinetic Energy 1664.24035010 Eh
Virial Ratio 2.00266803
Dispersion correction -0.015884754 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.87077 -20.03878 1.83200
y 20.15743 -15.27019 4.88724
z -0.05216 1.43333 1.38117
μ [Debye] 13.72310

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.68059557 Eh
Final Single Point Energy -1668.69648032
CPCM Dielectric -0.05149492 Eh
Nuclear Repulsion 1713.10986754 Eh
Dispersion correction -0.015884754 Eh

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