GENERAL INFO

Title: Oxydemeton-methyl_CONF244_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381791
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 1.518768
S1 C8 1.824433
S1 C10 1.816106
S2 P3 2.079676
S2 C9 1.830231
P3 O7 1.481120
P3 O5 1.588123
P3 O4 1.592053
O4 C12 1.435896
O5 C13 1.433057
C8 H15 1.089419
C8 H14 1.091212
C8 C9 1.513263
C9 H17 1.089070
C9 H16 1.088310
C10 C11 1.515682
C10 H18 1.091708
C10 H19 1.090782
C11 H21 1.088735
C11 H22 1.090501
C11 H20 1.089462
C12 H24 1.086434
C12 H25 1.089367
C12 H23 1.089831
C13 H27 1.088950
C13 H26 1.086524
C13 H28 1.090919

Solvation input

CPCM Dielectric -0.05015268Eh

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 -1676.50044343 Eh
Nuclear Repulsion 1269.48481318 Eh
Electronic Energy -2945.98525661 Eh
One Electron Energy -4834.64585701 Eh
Two Electron Energy 1888.66060040 Eh
Potential Energy -3348.36683447 Eh
Kinetic Energy 1671.86639104 Eh
Virial Ratio 2.00277178
Dispersion correction -0.011338610 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.42193 9.98877 0.56684
y -4.29183 1.99762 -2.29421
z 7.89301 -4.87607 3.01694
μ [Debye] 9.74097

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50044343 Eh
Final Single Point Energy -1676.51178204
CPCM Dielectric -0.05015268 Eh
Nuclear Repulsion 1269.48481318 Eh
Dispersion correction -0.011338610 Eh

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