GENERAL INFO

Title: Thiamethoxam_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352527
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 1.702995
S2 C15 1.727522
S2 C18 1.719799
O3 C14 1.399252
O3 C11 1.386550
O4 N10 1.231017
O5 N10 1.221508
N6 C11 1.461688
N6 C13 1.458011
N6 C12 1.334717
N7 C16 1.448511
N7 C14 1.448832
N7 C12 1.328611
N8 N10 1.313045
N8 C12 1.348036
N9 C18 1.281583
N9 C17 1.365331
C11 H20 1.097624
C11 H19 1.091079
C13 H22 1.091369
C13 C15 1.491023
C13 H21 1.089844
C14 H23 1.096431
C14 H24 1.087081
C15 C17 1.357188
C16 H27 1.088604
C16 H25 1.087352
C16 H26 1.089499
C17 H28 1.081123

Solvation input

CPCM Dielectric -0.05095541Eh

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 -1668.68190278 Eh
Nuclear Repulsion 1701.96312939 Eh
Electronic Energy -3370.64503217 Eh
One Electron Energy -5674.35195622 Eh
Two Electron Energy 2303.70692405 Eh
Potential Energy -3332.91832217 Eh
Kinetic Energy 1664.23641939 Eh
Virial Ratio 2.00267119
Dispersion correction -0.015533792 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.57155 -19.28157 0.28998
y 14.69652 -9.44954 5.24698
z -4.56549 4.40289 -0.16260
μ [Debye] 13.36350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.68190278 Eh
Final Single Point Energy -1668.69743657
CPCM Dielectric -0.05095541 Eh
Nuclear Repulsion 1701.96312939 Eh
Dispersion correction -0.015533792 Eh

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