GENERAL INFO

Title: Oxydemeton-methyl_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381809
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O4PS2
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
S1 O6 1.518077
S1 C8 1.819280
S1 C10 1.816037
S2 C9 1.826906
S2 P3 2.082176
P3 O4 1.592039
P3 O5 1.588494
P3 O7 1.481585
O4 C12 1.435000
O5 C13 1.432736
C8 C9 1.512368
C8 H14 1.090398
C8 H15 1.091150
C9 H16 1.090267
C9 H17 1.087645
C10 H18 1.090837
C10 H19 1.091532
C10 C11 1.515933
C11 H22 1.089194
C11 H20 1.089415
C11 H21 1.090259
C12 H25 1.089585
C12 H24 1.088844
C12 H23 1.085707
C13 H28 1.088574
C13 H26 1.090278
C13 H27 1.086443

Solvation input

CPCM Dielectric -0.04350846Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1676.50193940 Eh
Nuclear Repulsion 1295.27097525 Eh
Electronic Energy -2971.77291465 Eh
One Electron Energy -4885.41838562 Eh
Two Electron Energy 1913.64547097 Eh
Potential Energy -3348.37335232 Eh
Kinetic Energy 1671.87141292 Eh
Virial Ratio 2.00276967
Dispersion correction -0.012757854 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.12700 3.94149 1.81449
y -1.20992 1.64962 0.43970
z -4.32241 3.89112 -0.43129
μ [Debye] 4.87052

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.5019394 Eh
Final Single Point Energy -1676.51469725
CPCM Dielectric -0.04350846 Eh
Nuclear Repulsion 1295.27097525 Eh
Dispersion correction -0.012757854 Eh

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