GENERAL INFO

Title: Demeton-S-methyl_CONF258_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385355
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 2.074452
S1 C7 1.832609
S2 C8 1.812782
S2 C9 1.817642
P3 O5 1.590871
P3 O4 1.598704
P3 O6 1.482421
O4 C11 1.428054
O5 C12 1.436305
C7 H13 1.087497
C7 H14 1.090418
C7 C8 1.514768
C8 H15 1.090861
C8 H16 1.090364
C9 H18 1.091738
C9 H17 1.091553
C9 C10 1.515162
C10 H19 1.089864
C10 H20 1.090515
C10 H21 1.091889
C11 H24 1.086851
C11 H23 1.091715
C11 H22 1.089523
C12 H27 1.089892
C12 H26 1.087160
C12 H25 1.089493

Solvation input

CPCM Dielectric -0.02459810Eh

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 -1601.28828560 Eh
Nuclear Repulsion 1126.34215115 Eh
Electronic Energy -2727.63043675 Eh
One Electron Energy -4445.83431094 Eh
Two Electron Energy 1718.20387420 Eh
Potential Energy -3198.30258547 Eh
Kinetic Energy 1597.01429987 Eh
Virial Ratio 2.00267624
Dispersion correction -0.010514610 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.57790 11.63815 0.06026
y -1.44589 2.01534 0.56946
z 6.30199 -4.83104 1.47095
μ [Debye] 4.01219

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.2882856 Eh
Final Single Point Energy -1601.29880021
CPCM Dielectric -0.0245981 Eh
Nuclear Repulsion 1126.34215115 Eh
Dispersion correction -0.010514610 Eh

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