GENERAL INFO

Title: Oxydemeton-methyl_CONF75_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381755
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 1.826061
S1 C10 1.817028
S1 O6 1.518867
S2 P3 2.079003
S2 C9 1.832562
P3 O7 1.481162
P3 O5 1.591898
P3 O4 1.588043
O4 C12 1.432487
O5 C13 1.436274
C8 C9 1.515483
C8 H15 1.090050
C8 H14 1.089749
C9 H17 1.088984
C9 H16 1.087851
C10 H18 1.091333
C10 H19 1.090968
C10 C11 1.515021
C11 H20 1.088612
C11 H22 1.089275
C11 H21 1.090246
C12 H23 1.090672
C12 H25 1.086410
C12 H24 1.088865
C13 H28 1.086267
C13 H26 1.089794
C13 H27 1.089215

Solvation input

CPCM Dielectric -0.04170207Eh

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 -1676.50000039 Eh
Nuclear Repulsion 1289.93853005 Eh
Electronic Energy -2966.43853044 Eh
One Electron Energy -4875.29680349 Eh
Two Electron Energy 1908.85827306 Eh
Potential Energy -3348.36899171 Eh
Kinetic Energy 1671.86899132 Eh
Virial Ratio 2.00276996
Dispersion correction -0.012185843 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.71331 4.62647 1.91316
y -1.30118 2.67338 1.37220
z -4.57392 4.90947 0.33556
μ [Debye] 6.04484

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50000039 Eh
Final Single Point Energy -1676.51218623
CPCM Dielectric -0.04170207 Eh
Nuclear Repulsion 1289.93853005 Eh
Dispersion correction -0.012185843 Eh

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