GENERAL INFO

Title: Demeton-S-methyl_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385354
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 C7 1.835685
S1 P3 2.086735
S2 C9 1.820255
S2 C8 1.813365
P3 O4 1.589584
P3 O6 1.479091
P3 O5 1.596572
O4 C11 1.429583
O5 C12 1.430729
C7 H14 1.087744
C7 H13 1.089840
C7 C8 1.516381
C8 H16 1.090731
C8 H15 1.089887
C9 H17 1.091140
C9 H18 1.091337
C9 C10 1.515959
C10 H20 1.091988
C10 H19 1.090512
C10 H21 1.089774
C11 H22 1.089710
C11 H24 1.091730
C11 H23 1.087265
C12 H27 1.087237
C12 H25 1.091253
C12 H26 1.090241

Solvation input

CPCM Dielectric -0.02224149Eh

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 -1601.28865454 Eh
Nuclear Repulsion 1153.97472676 Eh
Electronic Energy -2755.26338130 Eh
One Electron Energy -4501.13087305 Eh
Two Electron Energy 1745.86749175 Eh
Potential Energy -3198.28556060 Eh
Kinetic Energy 1596.99690605 Eh
Virial Ratio 2.00268739
Dispersion correction -0.011449338 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.21635 5.63263 1.41628
y -3.11970 3.97724 0.85754
z -6.03672 5.78192 -0.25481
μ [Debye] 4.25790

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28865454 Eh
Final Single Point Energy -1601.30010388
CPCM Dielectric -0.02224149 Eh
Nuclear Repulsion 1153.97472676 Eh
Dispersion correction -0.011449338 Eh

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