GENERAL INFO

Title: Demeton-S-methyl_CONF139_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385377
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 2.065563
S1 C7 1.836313
S2 C8 1.813488
S2 C9 1.820453
P3 O4 1.601333
P3 O5 1.592858
P3 O6 1.478508
O4 C11 1.430568
O5 C12 1.436415
C7 H13 1.088596
C7 C8 1.517405
C7 H14 1.089919
C8 H16 1.088492
C8 H15 1.090530
C9 H18 1.092264
C9 C10 1.515881
C9 H17 1.091247
C10 H21 1.090178
C10 H19 1.089854
C10 H20 1.092025
C11 H22 1.091567
C11 H24 1.090165
C11 H23 1.087170
C12 H26 1.090707
C12 H27 1.089552
C12 H25 1.086851

Solvation input

CPCM Dielectric -0.02547610Eh

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 -1601.28916073 Eh
Nuclear Repulsion 1170.72017823 Eh
Electronic Energy -2772.00933896 Eh
One Electron Energy -4533.88555960 Eh
Two Electron Energy 1761.87622064 Eh
Potential Energy -3198.29696495 Eh
Kinetic Energy 1597.00780421 Eh
Virial Ratio 2.00268086
Dispersion correction -0.012702854 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.25657 7.31850 -0.93807
y -9.39028 8.78096 -0.60931
z -8.61338 6.93515 -1.67823
μ [Debye] 5.12644

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28916073 Eh
Final Single Point Energy -1601.30186358
CPCM Dielectric -0.0254761 Eh
Nuclear Repulsion 1170.72017823 Eh
Dispersion correction -0.012702854 Eh

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