GENERAL INFO

Title: Oxydemeton-methyl_CONF353_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381774
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 1.822088
S1 O6 1.517880
S1 C10 1.813898
S2 C9 1.824663
S2 P3 2.073432
P3 O5 1.594865
P3 O7 1.483179
P3 O4 1.592753
O4 C12 1.439071
O5 C13 1.434428
C8 C9 1.514431
C8 H15 1.090626
C8 H14 1.091632
C9 H16 1.089012
C9 H17 1.090048
C10 H19 1.091623
C10 H18 1.091603
C10 C11 1.515904
C11 H21 1.090155
C11 H22 1.088919
C11 H20 1.089514
C12 H25 1.086252
C12 H23 1.089454
C12 H24 1.089310
C13 H26 1.086307
C13 H27 1.090191
C13 H28 1.089337

Solvation input

CPCM Dielectric -0.04384352Eh

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 -1676.50126190 Eh
Nuclear Repulsion 1270.88198254 Eh
Electronic Energy -2947.38324444 Eh
One Electron Energy -4837.00067103 Eh
Two Electron Energy 1889.61742660 Eh
Potential Energy -3348.37506222 Eh
Kinetic Energy 1671.87380032 Eh
Virial Ratio 2.00276783
Dispersion correction -0.011282234 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.97580 4.64009 1.66429
y -7.11548 5.71197 -1.40351
z -8.75826 7.28188 -1.47638
μ [Debye] 6.68614

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.5012619 Eh
Final Single Point Energy -1676.51254413
CPCM Dielectric -0.04384352 Eh
Nuclear Repulsion 1270.88198254 Eh
Dispersion correction -0.011282234 Eh

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