GENERAL INFO

Title: Oxydemeton-methyl_CONF350_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381775
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 C8 1.820861
S1 O6 1.518685
S1 C10 1.813236
S2 C9 1.825978
S2 P3 2.073386
P3 O5 1.594910
P3 O7 1.483463
P3 O4 1.592386
O4 C12 1.439409
O5 C13 1.434737
C8 C9 1.514327
C8 H15 1.090485
C8 H14 1.091564
C9 H16 1.088709
C9 H17 1.090097
C10 H19 1.091469
C10 H18 1.091438
C10 C11 1.516289
C11 H21 1.090043
C11 H22 1.088734
C11 H20 1.089221
C12 H25 1.085986
C12 H23 1.089026
C12 H24 1.088828
C13 H26 1.085620
C13 H27 1.089590
C13 H28 1.088747

Solvation input

CPCM Dielectric -0.04423357Eh

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 -1676.50121498 Eh
Nuclear Repulsion 1271.89052819 Eh
Electronic Energy -2948.39174317 Eh
One Electron Energy -4838.98023928 Eh
Two Electron Energy 1890.58849611 Eh
Potential Energy -3348.37494974 Eh
Kinetic Energy 1671.87373475 Eh
Virial Ratio 2.00276784
Dispersion correction -0.011352976 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.96010 4.60101 1.64091
y -6.99564 5.67234 -1.32331
z -9.24077 7.63356 -1.60721
μ [Debye] 6.73785

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50121498 Eh
Final Single Point Energy -1676.51256796
CPCM Dielectric -0.04423357 Eh
Nuclear Repulsion 1271.89052819 Eh
Dispersion correction -0.011352976 Eh

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