GENERAL INFO

Title: Oxydemeton-methyl_CONF125_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381807
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 C8 1.820774
S1 O6 1.517787
S1 C10 1.815342
S2 C9 1.828052
S2 P3 2.075352
P3 O5 1.599651
P3 O4 1.592978
P3 O7 1.482039
O4 C12 1.434154
O5 C13 1.439547
C8 C9 1.511223
C8 H15 1.091460
C8 H14 1.090639
C9 H16 1.089881
C9 H17 1.087707
C10 H18 1.090886
C10 H19 1.091622
C10 C11 1.515672
C11 H21 1.089043
C11 H20 1.090504
C11 H22 1.089475
C12 H24 1.090935
C12 H23 1.086563
C12 H25 1.089701
C13 H27 1.086160
C13 H26 1.090132
C13 H28 1.089329

Solvation input

CPCM Dielectric -0.04572391Eh

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 -1676.49988543 Eh
Nuclear Repulsion 1293.81439153 Eh
Electronic Energy -2970.31427696 Eh
One Electron Energy -4882.58474650 Eh
Two Electron Energy 1912.27046954 Eh
Potential Energy -3348.36624002 Eh
Kinetic Energy 1671.86635459 Eh
Virial Ratio 2.00277147
Dispersion correction -0.012799082 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.49014 3.45202 1.96188
y 4.97715 -3.15265 1.82449
z -7.08194 6.19469 -0.88726
μ [Debye] 7.17353

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.49988543 Eh
Final Single Point Energy -1676.51268452
CPCM Dielectric -0.04572391 Eh
Nuclear Repulsion 1293.81439153 Eh
Dispersion correction -0.012799082 Eh

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