GENERAL INFO

Title: Oxydemeton-methyl_CONF205_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381797
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 1.518970
S1 C10 1.815732
S1 C8 1.814448
S2 P3 2.080305
S2 C9 1.831979
P3 O5 1.592963
P3 O4 1.588093
P3 O7 1.481552
O4 C12 1.432450
O5 C13 1.435614
C8 C9 1.512862
C8 H14 1.092044
C8 H15 1.089701
C9 H17 1.088968
C9 H16 1.090138
C10 H18 1.091721
C10 H19 1.092034
C10 C11 1.513293
C11 H20 1.089847
C11 H21 1.088886
C11 H22 1.088891
C12 H25 1.086675
C12 H23 1.090632
C12 H24 1.088913
C13 H27 1.086274
C13 H26 1.089341
C13 H28 1.089689

Solvation input

CPCM Dielectric -0.04526648Eh

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 -1676.50105565 Eh
Nuclear Repulsion 1285.66256564 Eh
Electronic Energy -2962.16362130 Eh
One Electron Energy -4866.78569591 Eh
Two Electron Energy 1904.62207461 Eh
Potential Energy -3348.37388558 Eh
Kinetic Energy 1671.87282993 Eh
Virial Ratio 2.00276829
Dispersion correction -0.011367433 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.30571 10.09166 0.78594
y -1.68958 2.39364 0.70406
z -3.05042 2.48036 -0.57007
μ [Debye] 3.04845

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50105565 Eh
Final Single Point Energy -1676.51242308
CPCM Dielectric -0.04526648 Eh
Nuclear Repulsion 1285.66256564 Eh
Dispersion correction -0.011367433 Eh

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