GENERAL INFO

Title: Oxydemeton-methyl_CONF190_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381798
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 1.819469
S1 O6 1.517722
S1 C10 1.813621
S2 P3 2.081125
S2 C9 1.830795
P3 O7 1.480214
P3 O5 1.588519
P3 O4 1.590292
O4 C12 1.435486
O5 C13 1.431478
C8 H15 1.089630
C8 C9 1.514757
C8 H14 1.091360
C9 H16 1.090400
C9 H17 1.089167
C10 H19 1.091770
C10 C11 1.515337
C10 H18 1.091380
C11 H22 1.089360
C11 H20 1.089269
C11 H21 1.089964
C12 H25 1.086547
C12 H23 1.089409
C12 H24 1.089533
C13 H27 1.086566
C13 H26 1.090764
C13 H28 1.089059

Solvation input

CPCM Dielectric -0.04419680Eh

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 -1676.50209285 Eh
Nuclear Repulsion 1258.01065554 Eh
Electronic Energy -2934.51274839 Eh
One Electron Energy -4811.41823395 Eh
Two Electron Energy 1876.90548556 Eh
Potential Energy -3348.37382959 Eh
Kinetic Energy 1671.87173674 Eh
Virial Ratio 2.00276956
Dispersion correction -0.010852311 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.78210 9.51893 1.73683
y -6.84117 5.33993 -1.50124
z -1.14709 1.28397 0.13688
μ [Debye] 5.84559

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50209285 Eh
Final Single Point Energy -1676.51294516
CPCM Dielectric -0.0441968 Eh
Nuclear Repulsion 1258.01065554 Eh
Dispersion correction -0.010852311 Eh

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