GENERAL INFO

Title: Thiamethoxam_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352501
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 1.702959
S2 C18 1.720003
S2 C15 1.726229
O3 C11 1.403273
O3 C14 1.390854
O4 N10 1.223746
O5 N10 1.231986
N6 C13 1.450079
N6 C11 1.450413
N6 C12 1.341649
N7 C12 1.324420
N7 C14 1.464493
N7 C16 1.448843
N8 C12 1.350187
N8 N10 1.311464
N9 C18 1.281396
N9 C17 1.368364
C11 H19 1.086399
C11 H20 1.095116
C13 H21 1.090357
C13 C15 1.497374
C13 H22 1.088722
C14 H23 1.095917
C14 H24 1.090562
C15 C17 1.357178
C16 H26 1.086551
C16 H25 1.089057
C16 H27 1.089093
C17 H28 1.079522

Solvation input

CPCM Dielectric -0.06230563Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1668.68423220 Eh
Nuclear Repulsion 1683.44105119 Eh
Electronic Energy -3352.12528340 Eh
One Electron Energy -5637.39984917 Eh
Two Electron Energy 2285.27456577 Eh
Potential Energy -3332.90129230 Eh
Kinetic Energy 1664.21706010 Eh
Virial Ratio 2.00268425
Dispersion correction -0.015266342 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.93657 -22.60039 1.33618
y 18.18558 -12.91878 5.26680
z -0.59679 2.03104 1.43424
μ [Debye] 14.28428

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.6842322 Eh
Final Single Point Energy -1668.69949854
CPCM Dielectric -0.06230563 Eh
Nuclear Repulsion 1683.44105119 Eh
Dispersion correction -0.015266342 Eh

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