GENERAL INFO

Title: Demeton-S-methyl_CONF256_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385356
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 2.069452
S1 C7 1.824890
S2 C9 1.815807
S2 C8 1.807922
P3 O6 1.481890
P3 O5 1.594425
P3 O4 1.599525
O4 C11 1.430937
O5 C12 1.435683
C7 H14 1.089831
C7 H13 1.090650
C7 C8 1.515145
C8 H16 1.091503
C8 H15 1.092510
C9 H17 1.091646
C9 H18 1.091759
C9 C10 1.515529
C10 H21 1.090099
C10 H20 1.091847
C10 H19 1.090509
C11 H23 1.091495
C11 H22 1.089996
C11 H24 1.087232
C12 H26 1.090187
C12 H25 1.087177
C12 H27 1.090212

Solvation input

CPCM Dielectric -0.02485683Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1601.28789155 Eh
Nuclear Repulsion 1148.57159201 Eh
Electronic Energy -2749.85948356 Eh
One Electron Energy -4490.74418502 Eh
Two Electron Energy 1740.88470147 Eh
Potential Energy -3198.29524763 Eh
Kinetic Energy 1597.00735608 Eh
Virial Ratio 2.00268035
Dispersion correction -0.010543983 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.83041 10.55413 -0.27628
y -3.56699 3.56645 -0.00054
z 0.27646 0.49631 0.77277
μ [Debye] 2.08597

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28789155 Eh
Final Single Point Energy -1601.29843553
CPCM Dielectric -0.02485683 Eh
Nuclear Repulsion 1148.57159201 Eh
Dispersion correction -0.010543983 Eh

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