GENERAL INFO

Title: Oxydemeton-methyl_CONF310_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381845
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O4PS2
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 C8 1.824229
S1 O6 1.514884
S1 C10 1.817737
S2 P3 2.075122
S2 C9 1.830734
P3 O7 1.481769
P3 O5 1.597174
P3 O4 1.592573
O4 C12 1.436986
O5 C13 1.431483
C8 C9 1.513890
C8 H15 1.091531
C8 H14 1.090898
C9 H17 1.088307
C9 H16 1.089136
C10 C11 1.515853
C10 H19 1.091257
C10 H18 1.092029
C11 H20 1.091125
C11 H22 1.089962
C11 H21 1.090099
C12 H23 1.087183
C12 H24 1.090474
C12 H25 1.090169
C13 H27 1.087712
C13 H28 1.091832
C13 H26 1.090413

Solvation input

CPCM Dielectric -0.03299258Eh

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 -1676.50373562 Eh
Nuclear Repulsion 1276.36024749 Eh
Electronic Energy -2952.86398311 Eh
One Electron Energy -4848.02938264 Eh
Two Electron Energy 1895.16539953 Eh
Potential Energy -3348.35854390 Eh
Kinetic Energy 1671.85480828 Eh
Virial Ratio 2.00278070
Dispersion correction -0.011740751 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.92382 6.51421 1.59039
y -0.52361 1.77617 1.25256
z -10.10375 8.82307 -1.28068
μ [Debye] 6.08886

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50373562 Eh
Final Single Point Energy -1676.51547637
CPCM Dielectric -0.03299258 Eh
Nuclear Repulsion 1276.36024749 Eh
Dispersion correction -0.011740751 Eh

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