GENERAL INFO

Title: Demeton-S-methyl_CONF89_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385254
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 2.078067
S1 C7 1.833249
S2 C8 1.811444
S2 C9 1.817480
P3 O4 1.593632
P3 O5 1.590796
P3 O6 1.481645
O4 C11 1.434979
O5 C12 1.432158
C7 H13 1.090127
C7 C8 1.515858
C7 H14 1.087902
C8 H15 1.090286
C8 H16 1.091126
C9 H17 1.090628
C9 H18 1.091007
C9 C10 1.516914
C10 H21 1.090164
C10 H19 1.090040
C10 H20 1.090033
C11 H22 1.089460
C11 H24 1.086411
C11 H23 1.089678
C12 H25 1.086523
C12 H26 1.089049
C12 H27 1.090909

Solvation input

CPCM Dielectric -0.03151360Eh

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 -1601.28252170 Eh
Nuclear Repulsion 1124.25517880 Eh
Electronic Energy -2725.53770050 Eh
One Electron Energy -4441.66794822 Eh
Two Electron Energy 1716.13024772 Eh
Potential Energy -3198.29135085 Eh
Kinetic Energy 1597.00882915 Eh
Virial Ratio 2.00267606
Dispersion correction -0.009973430 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.31210 12.49063 0.17854
y 6.84662 -4.05081 2.79581
z -3.62090 3.39937 -0.22153
μ [Debye] 7.14308

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.2825217 Eh
Final Single Point Energy -1601.29249513
CPCM Dielectric -0.0315136 Eh
Nuclear Repulsion 1124.2551788 Eh
Dispersion correction -0.009973430 Eh

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