GENERAL INFO

Title: Demeton-S-methyl_CONF81_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385320
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 2.070035
S1 C7 1.836951
S2 C8 1.813831
S2 C9 1.818203
P3 O4 1.597813
P3 O5 1.593924
P3 O6 1.482041
O4 C11 1.432675
O5 C12 1.435998
C7 H13 1.089524
C7 C8 1.514341
C7 H14 1.090048
C8 H16 1.089052
C8 H15 1.091187
C9 C10 1.515113
C9 H17 1.091813
C9 H18 1.091180
C10 H20 1.090055
C10 H21 1.090037
C10 H19 1.091981
C11 H24 1.087320
C11 H23 1.091107
C11 H22 1.090083
C12 H27 1.090555
C12 H25 1.087171
C12 H26 1.089664

Solvation input

CPCM Dielectric -0.02201638Eh

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 -1601.28860906 Eh
Nuclear Repulsion 1144.08461137 Eh
Electronic Energy -2745.37322042 Eh
One Electron Energy -4481.38187392 Eh
Two Electron Energy 1736.00865349 Eh
Potential Energy -3198.28472768 Eh
Kinetic Energy 1596.99611862 Eh
Virial Ratio 2.00268785
Dispersion correction -0.010898399 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.56531 6.50605 0.94074
y -8.71328 8.50473 -0.20855
z -4.52003 4.08201 -0.43802
μ [Debye] 2.69040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28860906 Eh
Final Single Point Energy -1601.29950745
CPCM Dielectric -0.02201638 Eh
Nuclear Repulsion 1144.08461137 Eh
Dispersion correction -0.010898399 Eh

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