GENERAL INFO

Title: Demeton-S-methyl_CONF51_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385332
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 2.081867
S1 C7 1.834990
S2 C8 1.817890
S2 C9 1.816863
P3 O4 1.594480
P3 O5 1.591095
P3 O6 1.477756
O4 C11 1.432701
O5 C12 1.428827
C7 C8 1.516685
C7 H14 1.088389
C7 H13 1.089394
C8 H15 1.090052
C8 H16 1.091129
C9 H18 1.091980
C9 C10 1.514951
C9 H17 1.091645
C10 H21 1.090479
C10 H19 1.091998
C10 H20 1.089934
C11 H23 1.087276
C11 H24 1.090125
C11 H22 1.090272
C12 H25 1.091662
C12 H27 1.089785
C12 H26 1.087368

Solvation input

CPCM Dielectric -0.02519447Eh

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 -1601.28827326 Eh
Nuclear Repulsion 1134.81172063 Eh
Electronic Energy -2736.09999390 Eh
One Electron Energy -4462.67170359 Eh
Two Electron Energy 1726.57170969 Eh
Potential Energy -3198.29160665 Eh
Kinetic Energy 1597.00333339 Eh
Virial Ratio 2.00268311
Dispersion correction -0.010643745 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.69626 9.88055 0.18430
y 9.20803 -6.64416 2.56387
z -3.35236 3.03088 -0.32148
μ [Debye] 6.58454

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28827326 Eh
Final Single Point Energy -1601.29891701
CPCM Dielectric -0.02519447 Eh
Nuclear Repulsion 1134.81172063 Eh
Dispersion correction -0.010643745 Eh

Report data Creative Commons License
This HTML file Creative Commons License