GENERAL INFO

Title: Oxydemeton-methyl_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381820
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 1.824025
S1 O6 1.514131
S1 C10 1.817015
S2 P3 2.081967
S2 C9 1.831830
P3 O5 1.592466
P3 O7 1.477759
P3 O4 1.587861
O4 C12 1.429151
O5 C13 1.433816
C8 H15 1.091895
C8 H14 1.089924
C8 C9 1.512186
C9 H17 1.089046
C9 H16 1.089168
C10 C11 1.515277
C10 H18 1.091214
C10 H19 1.092402
C11 H21 1.088567
C11 H20 1.091144
C11 H22 1.090027
C12 H24 1.091495
C12 H23 1.087255
C12 H25 1.089752
C13 H28 1.090234
C13 H26 1.090075
C13 H27 1.087138

Solvation input

CPCM Dielectric -0.03392346Eh

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 -1676.50372921 Eh
Nuclear Repulsion 1288.92144895 Eh
Electronic Energy -2965.42517816 Eh
One Electron Energy -4872.89354748 Eh
Two Electron Energy 1907.46836932 Eh
Potential Energy -3348.36683899 Eh
Kinetic Energy 1671.86310978 Eh
Virial Ratio 2.00277572
Dispersion correction -0.012444370 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.91557 2.81061 1.89504
y -1.13575 1.82295 0.68720
z -5.18548 4.75035 -0.43513
μ [Debye] 5.24175

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50372921 Eh
Final Single Point Energy -1676.51617358
CPCM Dielectric -0.03392346 Eh
Nuclear Repulsion 1288.92144895 Eh
Dispersion correction -0.012444370 Eh

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