GENERAL INFO

Title: Oxydemeton-methyl_CONF436_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381821
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 1.819906
S1 O6 1.513504
S1 C10 1.822748
S2 P3 2.071023
S2 C9 1.832278
P3 O5 1.596314
P3 O4 1.592885
P3 O7 1.481285
O4 C12 1.436566
O5 C13 1.432143
C8 H15 1.089848
C8 H14 1.092343
C8 C9 1.511803
C9 H17 1.089199
C9 H16 1.089898
C10 H18 1.091670
C10 H19 1.092564
C10 C11 1.513412
C11 H20 1.089422
C11 H22 1.090322
C11 H21 1.088606
C12 H24 1.087064
C12 H23 1.089743
C12 H25 1.090635
C13 H27 1.091288
C13 H26 1.087017
C13 H28 1.089765

Solvation input

CPCM Dielectric -0.03492448Eh

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 -1676.50322610 Eh
Nuclear Repulsion 1284.75596492 Eh
Electronic Energy -2961.25919102 Eh
One Electron Energy -4865.28952698 Eh
Two Electron Energy 1904.03033596 Eh
Potential Energy -3348.38571348 Eh
Kinetic Energy 1671.88248738 Eh
Virial Ratio 2.00276379
Dispersion correction -0.011275578 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.18300 9.76323 0.58023
y -4.10261 4.04846 -0.05415
z -9.10697 7.14295 -1.96402
μ [Debye] 5.20726

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.5032261 Eh
Final Single Point Energy -1676.51450168
CPCM Dielectric -0.03492448 Eh
Nuclear Repulsion 1284.75596492 Eh
Dispersion correction -0.011275578 Eh

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