GENERAL INFO

Title: Oxydemeton-methyl_CONF326_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381777
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 1.517787
S1 C8 1.821742
S1 C10 1.819843
S2 P3 2.070098
S2 C9 1.825285
P3 O5 1.595468
P3 O7 1.482793
P3 O4 1.592930
O4 C12 1.439525
O5 C13 1.434854
C8 H15 1.091024
C8 C9 1.515124
C8 H14 1.089981
C9 H16 1.088803
C9 H17 1.090223
C10 H18 1.091278
C10 C11 1.513061
C10 H19 1.091928
C11 H22 1.088668
C11 H20 1.088633
C11 H21 1.089757
C12 H23 1.089080
C12 H25 1.085872
C12 H24 1.088958
C13 H28 1.086130
C13 H26 1.089859
C13 H27 1.089233

Solvation input

CPCM Dielectric -0.04362695Eh

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 -1676.50091473 Eh
Nuclear Repulsion 1269.68043316 Eh
Electronic Energy -2946.18134789 Eh
One Electron Energy -4834.73418463 Eh
Two Electron Energy 1888.55283674 Eh
Potential Energy -3348.37975290 Eh
Kinetic Energy 1671.87883817 Eh
Virial Ratio 2.00276460
Dispersion correction -0.011368688 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.21707 5.89342 1.67635
y -7.68723 6.41012 -1.27711
z -6.19661 4.71184 -1.48477
μ [Debye] 6.55257

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50091473 Eh
Final Single Point Energy -1676.51228341
CPCM Dielectric -0.04362695 Eh
Nuclear Repulsion 1269.68043316 Eh
Dispersion correction -0.011368688 Eh

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