GENERAL INFO

Title: Thiamethoxam_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352522
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 1.704030
S2 C18 1.721504
S2 C15 1.725936
O3 C11 1.399985
O3 C14 1.387083
O4 N10 1.219823
O5 N10 1.229017
N6 C13 1.448345
N6 C11 1.447565
N6 C12 1.341666
N7 C12 1.327625
N7 C14 1.463051
N7 C16 1.447747
N8 C12 1.343042
N8 N10 1.318125
N9 C18 1.280027
N9 C17 1.367187
C11 H19 1.087085
C11 H20 1.096484
C13 H21 1.091028
C13 C15 1.498280
C13 H22 1.089358
C14 H23 1.097305
C14 H24 1.091315
C15 C17 1.357860
C16 H26 1.087140
C16 H25 1.089577
C16 H27 1.090024
C17 H28 1.080305

Solvation input

CPCM Dielectric -0.05019485Eh

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 -1668.68190360 Eh
Nuclear Repulsion 1680.44201681 Eh
Electronic Energy -3349.12392041 Eh
One Electron Energy -5631.35611411 Eh
Two Electron Energy 2282.23219370 Eh
Potential Energy -3332.91218174 Eh
Kinetic Energy 1664.23027814 Eh
Virial Ratio 2.00267489
Dispersion correction -0.015113728 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.04250 -22.71354 1.32896
y 18.45342 -13.52690 4.92653
z -0.59505 2.00082 1.40577
μ [Debye] 13.45305

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.6819036 Eh
Final Single Point Energy -1668.69701733
CPCM Dielectric -0.05019485 Eh
Nuclear Repulsion 1680.44201681 Eh
Dispersion correction -0.015113728 Eh

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