GENERAL INFO

Title: Oxydemeton-methyl_CONF304_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381782
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 1.815418
S1 C8 1.814461
S1 O6 1.518915
S2 P3 2.074131
S2 C9 1.832082
P3 O4 1.591983
P3 O5 1.599505
P3 O7 1.481318
O4 C12 1.434164
O5 C13 1.437909
C8 C9 1.512568
C8 H14 1.092948
C8 H15 1.089686
C9 H17 1.088288
C9 H16 1.089952
C10 H19 1.091654
C10 C11 1.516694
C10 H18 1.091613
C11 H21 1.089910
C11 H22 1.089332
C11 H20 1.089634
C12 H25 1.090473
C12 H23 1.089571
C12 H24 1.086565
C13 H28 1.090150
C13 H26 1.086483
C13 H27 1.089241

Solvation input

CPCM Dielectric -0.05027282Eh

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 -1676.50001524 Eh
Nuclear Repulsion 1330.32739099 Eh
Electronic Energy -3006.82740623 Eh
One Electron Energy -4955.81018967 Eh
Two Electron Energy 1948.98278345 Eh
Potential Energy -3348.37169243 Eh
Kinetic Energy 1671.87167719 Eh
Virial Ratio 2.00276836
Dispersion correction -0.013364297 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.72317 7.91386 0.19069
y 6.89864 -5.21264 1.68600
z -10.39374 8.35311 -2.04062
μ [Debye] 6.74563

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50001524 Eh
Final Single Point Energy -1676.51337953
CPCM Dielectric -0.05027282 Eh
Nuclear Repulsion 1330.32739099 Eh
Dispersion correction -0.013364297 Eh

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