GENERAL INFO

Title: Demeton-S-methyl_CONF160_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385376
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 1.825553
S1 P3 2.075266
S2 C8 1.806843
S2 C9 1.816666
P3 O4 1.604552
P3 O5 1.590925
P3 O6 1.481852
O4 C11 1.428145
O5 C12 1.431141
C7 H13 1.091733
C7 H14 1.088655
C7 C8 1.515699
C8 H16 1.093232
C8 H15 1.090912
C9 H18 1.091422
C9 H17 1.089784
C9 C10 1.516690
C10 H19 1.090731
C10 H21 1.090355
C10 H20 1.090805
C11 H22 1.087552
C11 H24 1.091936
C11 H23 1.090223
C12 H27 1.090940
C12 H25 1.087404
C12 H26 1.089859

Solvation input

CPCM Dielectric -0.02230878Eh

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 -1601.28589769 Eh
Nuclear Repulsion 1195.56896653 Eh
Electronic Energy -2796.85486423 Eh
One Electron Energy -4585.25758590 Eh
Two Electron Energy 1788.40272167 Eh
Potential Energy -3198.30694707 Eh
Kinetic Energy 1597.02104938 Eh
Virial Ratio 2.00267050
Dispersion correction -0.011792613 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.22648 8.81031 -0.41617
y -7.82621 7.95338 0.12717
z -0.81418 1.48958 0.67540
μ [Debye] 2.04221

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28589769 Eh
Final Single Point Energy -1601.29769031
CPCM Dielectric -0.02230878 Eh
Nuclear Repulsion 1195.56896653 Eh
Dispersion correction -0.011792613 Eh

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