GENERAL INFO

Title: Demeton-S-methyl_CONF138_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385378
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 2.064783
S1 C7 1.836102
S2 C9 1.817749
S2 C8 1.816491
P3 O4 1.600111
P3 O6 1.478855
P3 O5 1.593797
O4 C11 1.430219
O5 C12 1.436356
C7 H13 1.088240
C7 C8 1.516637
C7 H14 1.090270
C8 H16 1.089217
C8 H15 1.090617
C9 H17 1.091623
C9 H18 1.091845
C9 C10 1.515335
C10 H19 1.090102
C10 H20 1.092147
C10 H21 1.090127
C11 H22 1.090524
C11 H23 1.091236
C11 H24 1.087487
C12 H26 1.090462
C12 H25 1.086892
C12 H27 1.089559

Solvation input

CPCM Dielectric -0.02522613Eh

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 -1601.28869491 Eh
Nuclear Repulsion 1163.02083762 Eh
Electronic Energy -2764.30953254 Eh
One Electron Energy -4518.56590355 Eh
Two Electron Energy 1754.25637101 Eh
Potential Energy -3198.29482206 Eh
Kinetic Energy 1597.00612715 Eh
Virial Ratio 2.00268162
Dispersion correction -0.012308367 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.24558 7.16324 -1.08234
y -12.30769 10.69805 -1.60964
z -5.85440 4.77302 -1.08138
μ [Debye] 5.64473

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28869491 Eh
Final Single Point Energy -1601.30100328
CPCM Dielectric -0.02522613 Eh
Nuclear Repulsion 1163.02083762 Eh
Dispersion correction -0.012308367 Eh

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