GENERAL INFO

Title: Demeton-S-methyl_CONF303_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385347
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 2.069570
S1 C7 1.832986
S2 C8 1.807650
S2 C9 1.816971
P3 O4 1.595554
P3 O6 1.479015
P3 O5 1.593925
O4 C11 1.431165
O5 C12 1.433556
C7 H13 1.088756
C7 C8 1.516590
C7 H14 1.090375
C8 H15 1.092401
C8 H16 1.091730
C9 H18 1.091656
C9 H17 1.090896
C9 C10 1.515579
C10 H21 1.091954
C10 H20 1.090485
C10 H19 1.089876
C11 H22 1.090277
C11 H24 1.086847
C11 H23 1.091292
C12 H25 1.090324
C12 H26 1.086966
C12 H27 1.090471

Solvation input

CPCM Dielectric -0.02706049Eh

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 -1601.28854670 Eh
Nuclear Repulsion 1177.61993851 Eh
Electronic Energy -2778.90848521 Eh
One Electron Energy -4548.04962859 Eh
Two Electron Energy 1769.14114338 Eh
Potential Energy -3198.30139001 Eh
Kinetic Energy 1597.01284331 Eh
Virial Ratio 2.00267731
Dispersion correction -0.012373590 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.03437 11.32698 -1.70739
y 6.85414 -4.98968 1.86446
z -7.96850 7.29333 -0.67517
μ [Debye] 6.65118

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.2885467 Eh
Final Single Point Energy -1601.30092029
CPCM Dielectric -0.02706049 Eh
Nuclear Repulsion 1177.61993851 Eh
Dispersion correction -0.012373590 Eh

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