GENERAL INFO

Title: Oxydemeton-methyl_CONF227_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381794
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 1.820281
S1 O6 1.518426
S1 C8 1.822379
S2 C9 1.826463
S2 P3 2.076254
P3 O7 1.484166
P3 O5 1.594468
P3 O4 1.593006
O4 C12 1.440059
O5 C13 1.434826
C8 C9 1.518594
C8 H15 1.089226
C8 H14 1.090702
C9 H16 1.088629
C9 H17 1.089433
C10 H19 1.091043
C10 H18 1.091481
C10 C11 1.513243
C11 H22 1.088865
C11 H20 1.088398
C11 H21 1.089594
C12 H24 1.086040
C12 H25 1.089625
C12 H23 1.089239
C13 H28 1.086487
C13 H26 1.090376
C13 H27 1.089334

Solvation input

CPCM Dielectric -0.04274866Eh

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 -1676.49916817 Eh
Nuclear Repulsion 1308.32414376 Eh
Electronic Energy -2984.82331193 Eh
One Electron Energy -4911.56722950 Eh
Two Electron Energy 1926.74391757 Eh
Potential Energy -3348.35860559 Eh
Kinetic Energy 1671.85943742 Eh
Virial Ratio 2.00277519
Dispersion correction -0.013651588 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.64354 2.65692 2.01338
y 0.12699 1.47112 1.59812
z -9.63170 9.27706 -0.35464
μ [Debye] 6.59568

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.49916817 Eh
Final Single Point Energy -1676.51281976
CPCM Dielectric -0.04274866 Eh
Nuclear Repulsion 1308.32414376 Eh
Dispersion correction -0.013651588 Eh

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