GENERAL INFO

Title: Oxydemeton-methyl_CONF250_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381788
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 C10 1.815037
S1 C8 1.820258
S1 O6 1.519564
S2 C9 1.827608
S2 P3 2.074123
P3 O7 1.484020
P3 O5 1.591863
P3 O4 1.595357
O4 C12 1.434936
O5 C13 1.439946
C8 C9 1.513759
C8 H15 1.091056
C8 H14 1.091617
C9 H16 1.088809
C9 H17 1.086670
C10 H18 1.090542
C10 H19 1.090546
C10 C11 1.515498
C11 H21 1.089762
C11 H22 1.089196
C11 H20 1.089454
C12 H23 1.085951
C12 H24 1.088996
C12 H25 1.089985
C13 H27 1.086405
C13 H26 1.089019
C13 H28 1.089924

Solvation input

CPCM Dielectric -0.04045163Eh

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 -1676.50047291 Eh
Nuclear Repulsion 1284.28877424 Eh
Electronic Energy -2960.78924715 Eh
One Electron Energy -4863.99812262 Eh
Two Electron Energy 1903.20887547 Eh
Potential Energy -3348.37999682 Eh
Kinetic Energy 1671.87952391 Eh
Virial Ratio 2.00276392
Dispersion correction -0.011970993 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.36411 6.35071 1.98660
y -0.54313 1.74576 1.20262
z -10.32723 9.06049 -1.26674
μ [Debye] 6.72377

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50047291 Eh
Final Single Point Energy -1676.5124439
CPCM Dielectric -0.04045163 Eh
Nuclear Repulsion 1284.28877424 Eh
Dispersion correction -0.011970993 Eh

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