GENERAL INFO

Title: Demeton-S-methyl_CONF289_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385351
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 2.064057
S1 C7 1.827424
S2 C8 1.807394
S2 C9 1.815647
P3 O4 1.592551
P3 O6 1.480184
P3 O5 1.601869
O4 C11 1.435948
O5 C12 1.431015
C7 H13 1.089892
C7 H14 1.090915
C7 C8 1.515765
C8 H15 1.089930
C8 H16 1.092454
C9 H18 1.091512
C9 H17 1.091615
C9 C10 1.515312
C10 H19 1.089981
C10 H21 1.090538
C10 H20 1.091839
C11 H23 1.089845
C11 H24 1.090468
C11 H22 1.087041
C12 H26 1.086290
C12 H25 1.089549
C12 H27 1.090898

Solvation input

CPCM Dielectric -0.02671892Eh

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 -1601.28732231 Eh
Nuclear Repulsion 1164.66243994 Eh
Electronic Energy -2765.94976225 Eh
One Electron Energy -4522.32752523 Eh
Two Electron Energy 1756.37776298 Eh
Potential Energy -3198.29485096 Eh
Kinetic Energy 1597.00752865 Eh
Virial Ratio 2.00267988
Dispersion correction -0.011703567 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.38331 11.90440 -1.47891
y 8.08023 -6.49108 1.58915
z 2.76534 -1.52407 1.24127
μ [Debye] 6.35619

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28732231 Eh
Final Single Point Energy -1601.29902588
CPCM Dielectric -0.02671892 Eh
Nuclear Repulsion 1164.66243994 Eh
Dispersion correction -0.011703567 Eh

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