GENERAL INFO

Title: Thiamethoxam_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352526
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 1.703381
S2 C18 1.719409
S2 C15 1.727817
O3 C14 1.398944
O3 C11 1.386710
O4 N10 1.220966
O5 N10 1.230291
N6 C13 1.458344
N6 C11 1.461168
N6 C12 1.334893
N7 C12 1.328999
N7 C14 1.448872
N7 C16 1.448407
N8 C12 1.347094
N8 N10 1.314082
N9 C17 1.365115
N9 C18 1.281159
C11 H19 1.098067
C11 H20 1.091160
C13 H21 1.091216
C13 H22 1.089651
C13 C15 1.491519
C14 H24 1.096360
C14 H23 1.087212
C15 C17 1.357310
C16 H26 1.088700
C16 H27 1.089534
C16 H25 1.087148
C17 H28 1.080866

Solvation input

CPCM Dielectric -0.05002586Eh

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 -1668.68198021 Eh
Nuclear Repulsion 1697.95860412 Eh
Electronic Energy -3366.64058433 Eh
One Electron Energy -5666.22619455 Eh
Two Electron Energy 2299.58561021 Eh
Potential Energy -3332.92317687 Eh
Kinetic Energy 1664.24119666 Eh
Virial Ratio 2.00266835
Dispersion correction -0.015436670 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.18588 -19.95011 0.23577
y 13.72353 -8.58290 5.14063
z 4.16173 -3.47957 0.68215
μ [Debye] 13.19460

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.68198021 Eh
Final Single Point Energy -1668.69741688
CPCM Dielectric -0.05002586 Eh
Nuclear Repulsion 1697.95860412 Eh
Dispersion correction -0.015436670 Eh

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