GENERAL INFO

Title: Demeton-S-methyl_CONF223_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385290
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 2.067738
S1 C7 1.833942
S2 C9 1.818338
S2 C8 1.811497
P3 O5 1.596120
P3 O4 1.593790
P3 O6 1.483690
O4 C11 1.438477
O5 C12 1.433515
C7 H13 1.088123
C7 H14 1.090180
C7 C8 1.516047
C8 H16 1.090578
C8 H15 1.091061
C9 H17 1.091143
C9 H18 1.090563
C9 C10 1.516758
C10 H21 1.090116
C10 H19 1.090158
C10 H20 1.090110
C11 H22 1.089698
C11 H24 1.086361
C11 H23 1.089381
C12 H26 1.089342
C12 H27 1.086511
C12 H25 1.090385

Solvation input

CPCM Dielectric -0.02857973Eh

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 -1601.28206626 Eh
Nuclear Repulsion 1119.24941175 Eh
Electronic Energy -2720.53147801 Eh
One Electron Energy -4431.88852110 Eh
Two Electron Energy 1711.35704310 Eh
Potential Energy -3198.29556094 Eh
Kinetic Energy 1597.01349468 Eh
Virial Ratio 2.00267285
Dispersion correction -0.009800708 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.79230 12.00209 0.20979
y 0.23076 1.04586 1.27662
z 0.25868 0.11442 0.37311
μ [Debye] 3.42244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28206626 Eh
Final Single Point Energy -1601.29186697
CPCM Dielectric -0.02857973 Eh
Nuclear Repulsion 1119.24941175 Eh
Dispersion correction -0.009800708 Eh

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