GENERAL INFO

Title: Oxydemeton-methyl_CONF317_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381780
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 1.815718
S1 C8 1.814629
S1 O6 1.518522
S2 P3 2.071164
S2 C9 1.830588
P3 O7 1.483660
P3 O4 1.594885
P3 O5 1.593490
O4 C12 1.434996
O5 C13 1.438732
C8 C9 1.513187
C8 H14 1.093057
C8 H15 1.089712
C9 H17 1.088419
C9 H16 1.090090
C10 H19 1.091425
C10 C11 1.516471
C10 H18 1.091421
C11 H21 1.089741
C11 H22 1.089312
C11 H20 1.089508
C12 H23 1.085853
C12 H25 1.089556
C12 H24 1.088741
C13 H28 1.088611
C13 H26 1.089281
C13 H27 1.085866

Solvation input

CPCM Dielectric -0.04596455Eh

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 -1676.50091072 Eh
Nuclear Repulsion 1327.86086539 Eh
Electronic Energy -3004.36177611 Eh
One Electron Energy -4951.16898771 Eh
Two Electron Energy 1946.80721160 Eh
Potential Energy -3348.38821885 Eh
Kinetic Energy 1671.88730813 Eh
Virial Ratio 2.00275952
Dispersion correction -0.013220581 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.35552 6.17788 0.82236
y 0.83246 -0.58842 0.24404
z -11.42115 9.17630 -2.24485
μ [Debye] 6.10835

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50091072 Eh
Final Single Point Energy -1676.5141313
CPCM Dielectric -0.04596455 Eh
Nuclear Repulsion 1327.86086539 Eh
Dispersion correction -0.013220581 Eh

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