GENERAL INFO

Title: Oxydemeton-methyl_CONF252_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381787
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 1.817213
S1 C8 1.819120
S1 O6 1.517514
S2 C9 1.826212
S2 P3 2.074554
P3 O7 1.484156
P3 O5 1.592204
P3 O4 1.594892
O4 C12 1.434066
O5 C13 1.438994
C8 C9 1.513294
C8 H15 1.090812
C8 H14 1.090704
C9 H16 1.089425
C9 H17 1.086890
C10 H18 1.091559
C10 H19 1.091007
C10 C11 1.516451
C11 H21 1.089426
C11 H22 1.089686
C11 H20 1.089871
C12 H24 1.086606
C12 H25 1.089348
C12 H23 1.090589
C13 H28 1.086357
C13 H27 1.089268
C13 H26 1.089599

Solvation input

CPCM Dielectric -0.04059751Eh

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 -1676.50068355 Eh
Nuclear Repulsion 1281.51591263 Eh
Electronic Energy -2958.01659618 Eh
One Electron Energy -4858.35456054 Eh
Two Electron Energy 1900.33796436 Eh
Potential Energy -3348.38004585 Eh
Kinetic Energy 1671.87936231 Eh
Virial Ratio 2.00276415
Dispersion correction -0.011873408 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.65087 6.63172 1.98085
y -0.85004 1.79831 0.94827
z -10.16439 8.75388 -1.41051
μ [Debye] 6.63429

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50068355 Eh
Final Single Point Energy -1676.51255695
CPCM Dielectric -0.04059751 Eh
Nuclear Repulsion 1281.51591263 Eh
Dispersion correction -0.011873408 Eh

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