GENERAL INFO

Title: Demeton-S-methyl_CONF57_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385329
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 1.826613
S1 P3 2.076180
S2 C8 1.805004
S2 C9 1.815644
P3 O4 1.602840
P3 O5 1.595943
P3 O6 1.480986
O4 C11 1.433994
O5 C12 1.426487
C7 H14 1.088968
C7 H13 1.091481
C7 C8 1.515193
C8 H16 1.092723
C8 H15 1.091087
C9 H18 1.089819
C9 C10 1.515426
C9 H17 1.091645
C10 H20 1.090653
C10 H21 1.089905
C10 H19 1.091976
C11 H22 1.087233
C11 H24 1.090547
C11 H23 1.090895
C12 H27 1.087650
C12 H25 1.091593
C12 H26 1.090004

Solvation input

CPCM Dielectric -0.02454619Eh

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 -1601.28599154 Eh
Nuclear Repulsion 1189.15410378 Eh
Electronic Energy -2790.44009531 Eh
One Electron Energy -4572.12768919 Eh
Two Electron Energy 1781.68759387 Eh
Potential Energy -3198.30232451 Eh
Kinetic Energy 1597.01633297 Eh
Virial Ratio 2.00267352
Dispersion correction -0.011867693 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.32067 8.66169 0.34101
y -3.77771 4.51959 0.74189
z -3.87783 3.46400 -0.41383
μ [Debye] 2.32674

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28599154 Eh
Final Single Point Energy -1601.29785923
CPCM Dielectric -0.02454619 Eh
Nuclear Repulsion 1189.15410378 Eh
Dispersion correction -0.011867693 Eh

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