GENERAL INFO

Title: Demeton-S-methyl_CONF170_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385298
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 P3 2.075311
S1 C7 1.836549
S2 C8 1.812527
S2 C9 1.819123
P3 O4 1.592702
P3 O5 1.589809
P3 O6 1.480619
O4 C11 1.433809
O5 C12 1.430478
C7 H13 1.089202
C7 H14 1.090043
C7 C8 1.514843
C8 H16 1.089037
C8 H15 1.091197
C9 C10 1.516651
C9 H17 1.091109
C9 H18 1.090459
C10 H19 1.090166
C10 H20 1.090175
C10 H21 1.090309
C11 H24 1.086816
C11 H22 1.089578
C11 H23 1.089622
C12 H26 1.089161
C12 H25 1.086877
C12 H27 1.091018

Solvation input

CPCM Dielectric -0.03128286Eh

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 -1601.28216382 Eh
Nuclear Repulsion 1115.63399274 Eh
Electronic Energy -2716.91615655 Eh
One Electron Energy -4424.49395274 Eh
Two Electron Energy 1707.57779618 Eh
Potential Energy -3198.29205625 Eh
Kinetic Energy 1597.00989243 Eh
Virial Ratio 2.00267517
Dispersion correction -0.009637483 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.80565 12.97998 0.17433
y 6.73195 -3.98292 2.74903
z -0.89711 1.35343 0.45632
μ [Debye] 7.09694

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28216382 Eh
Final Single Point Energy -1601.2918013
CPCM Dielectric -0.03128286 Eh
Nuclear Repulsion 1115.63399274 Eh
Dispersion correction -0.009637483 Eh

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