GENERAL INFO

Title: Demeton-S-methyl_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385296
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
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 C7 1.836578
S1 P3 2.081008
S2 C9 1.816537
S2 C8 1.817630
P3 O4 1.595208
P3 O6 1.481623
P3 O5 1.589632
O4 C11 1.433253
O5 C12 1.432112
C7 C8 1.516500
C7 H14 1.089860
C7 H13 1.087621
C8 H16 1.090559
C8 H15 1.090573
C9 H17 1.091219
C9 H18 1.091461
C9 C10 1.514988
C10 H19 1.088996
C10 H21 1.089647
C10 H20 1.091737
C11 H22 1.086536
C11 H23 1.089886
C11 H24 1.090279
C12 H26 1.089002
C12 H25 1.086578
C12 H27 1.091385

Solvation input

CPCM Dielectric -0.02710929Eh

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 -1601.28079592 Eh
Nuclear Repulsion 1144.55867508 Eh
Electronic Energy -2745.83947100 Eh
One Electron Energy -4482.38268216 Eh
Two Electron Energy 1736.54321116 Eh
Potential Energy -3198.28650651 Eh
Kinetic Energy 1597.00571059 Eh
Virial Ratio 2.00267694
Dispersion correction -0.011064037 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.97138 7.03851 1.06714
y -3.25033 4.12772 0.87739
z 0.28857 0.50412 0.79270
μ [Debye] 4.04853

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28079592 Eh
Final Single Point Energy -1601.29185996
CPCM Dielectric -0.02710929 Eh
Nuclear Repulsion 1144.55867508 Eh
Dispersion correction -0.011064037 Eh

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