GENERAL INFO

Title: Oxydemeton-methyl_CONF114_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381810
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 O6 1.516905
S1 C8 1.820142
S1 C10 1.815011
S2 C9 1.827115
S2 P3 2.082508
P3 O5 1.592572
P3 O7 1.479970
P3 O4 1.588937
O4 C12 1.431954
O5 C13 1.435818
C8 C9 1.514660
C8 H15 1.090104
C8 H14 1.091446
C9 H16 1.088819
C9 H17 1.090455
C10 H18 1.091651
C10 H19 1.091481
C10 C11 1.515691
C11 H21 1.089234
C11 H22 1.089460
C11 H20 1.089874
C12 H23 1.090605
C12 H25 1.086405
C12 H24 1.089100
C13 H26 1.086162
C13 H27 1.090324
C13 H28 1.089176

Solvation input

CPCM Dielectric -0.04544246Eh

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 -1676.50204796 Eh
Nuclear Repulsion 1280.49629024 Eh
Electronic Energy -2956.99833820 Eh
One Electron Energy -4855.96860263 Eh
Two Electron Energy 1898.97026444 Eh
Potential Energy -3348.37618248 Eh
Kinetic Energy 1671.87413452 Eh
Virial Ratio 2.00276810
Dispersion correction -0.011656999 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.51654 4.45858 1.94204
y -7.23508 5.99527 -1.23981
z -5.94152 5.08578 -0.85574
μ [Debye] 6.24730

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50204796 Eh
Final Single Point Energy -1676.51370496
CPCM Dielectric -0.04544246 Eh
Nuclear Repulsion 1280.49629024 Eh
Dispersion correction -0.011656999 Eh

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