GENERAL INFO

Title: Thiamethoxam_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352529
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 1.703571
S2 C15 1.728072
S2 C18 1.718485
O3 C14 1.386584
O3 C11 1.398954
O4 N10 1.227619
O5 N10 1.220196
N6 C12 1.339671
N6 C13 1.453394
N6 C11 1.446605
N7 C12 1.330043
N7 C16 1.447867
N7 C14 1.462683
N8 C12 1.343637
N8 N10 1.319877
N9 C17 1.364796
N9 C18 1.281885
C11 H19 1.096994
C11 H20 1.087835
C13 H21 1.090756
C13 H22 1.087613
C13 C15 1.495193
C14 H23 1.091669
C14 H24 1.097822
C15 C17 1.357854
C16 H26 1.090195
C16 H27 1.087152
C16 H25 1.089608
C17 H28 1.080319

Solvation input

CPCM Dielectric -0.04593300Eh

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 -1668.68293862 Eh
Nuclear Repulsion 1634.10179438 Eh
Electronic Energy -3302.78473300 Eh
One Electron Energy -5537.72910345 Eh
Two Electron Energy 2234.94437045 Eh
Potential Energy -3332.91530471 Eh
Kinetic Energy 1664.23236608 Eh
Virial Ratio 2.00267425
Dispersion correction -0.013713300 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.77389 -23.54228 -0.76839
y 10.81113 -6.26755 4.54357
z -2.36984 1.85032 -0.51952
μ [Debye] 11.78703

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.68293862 Eh
Final Single Point Energy -1668.69665192
CPCM Dielectric -0.045933 Eh
Nuclear Repulsion 1634.10179438 Eh
Dispersion correction -0.013713300 Eh

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