GENERAL INFO

Title: Demeton-S-methyl_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385261
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 2.073488
S1 C7 1.824543
S2 C8 1.805106
S2 C9 1.817765
P3 O5 1.590551
P3 O6 1.481016
P3 O4 1.594282
O4 C11 1.434258
O5 C12 1.430463
C7 H13 1.090355
C7 C8 1.516696
C7 H14 1.089884
C8 H16 1.090524
C8 H15 1.092771
C9 H18 1.090687
C9 C10 1.517110
C9 H17 1.091576
C10 H21 1.090500
C10 H20 1.090182
C10 H19 1.089847
C11 H24 1.089732
C11 H22 1.089758
C11 H23 1.086643
C12 H27 1.090152
C12 H26 1.089542
C12 H25 1.086721

Solvation input

CPCM Dielectric -0.03024380Eh

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 -1601.28125304 Eh
Nuclear Repulsion 1165.72174885 Eh
Electronic Energy -2767.00300189 Eh
One Electron Energy -4524.90964230 Eh
Two Electron Energy 1757.90664040 Eh
Potential Energy -3198.30444425 Eh
Kinetic Energy 1597.02319121 Eh
Virial Ratio 2.00266625
Dispersion correction -0.010910562 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.96769 11.96943 -0.99826
y 4.88463 -2.94391 1.94072
z -4.94809 4.64794 -0.30014
μ [Debye] 5.59946

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28125304 Eh
Final Single Point Energy -1601.2921636
CPCM Dielectric -0.0302438 Eh
Nuclear Repulsion 1165.72174885 Eh
Dispersion correction -0.010910562 Eh

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