GENERAL INFO

Title: Oxydemeton-methyl_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381815
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 1.828287
S1 C10 1.818995
S1 O6 1.514599
S2 P3 2.080272
S2 C9 1.832771
P3 O7 1.478601
P3 O5 1.592820
P3 O4 1.588132
O4 C12 1.430043
O5 C13 1.433648
C8 C9 1.515000
C8 H15 1.090785
C8 H14 1.089879
C9 H17 1.089065
C9 H16 1.088175
C10 H18 1.091753
C10 H19 1.091131
C10 C11 1.514925
C11 H20 1.089147
C11 H22 1.089879
C11 H21 1.090805
C12 H23 1.091280
C12 H25 1.087200
C12 H24 1.089547
C13 H28 1.086896
C13 H26 1.090334
C13 H27 1.089811

Solvation input

CPCM Dielectric -0.03329219Eh

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 -1676.50343500 Eh
Nuclear Repulsion 1289.58356499 Eh
Electronic Energy -2966.08699999 Eh
One Electron Energy -4874.50903501 Eh
Two Electron Energy 1908.42203502 Eh
Potential Energy -3348.37157469 Eh
Kinetic Energy 1671.86813970 Eh
Virial Ratio 2.00277252
Dispersion correction -0.012144328 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.74907 4.59754 1.84847
y -1.38315 2.64407 1.26092
z -4.73270 4.93757 0.20487
μ [Debye] 5.71126

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.503435 Eh
Final Single Point Energy -1676.51557933
CPCM Dielectric -0.03329219 Eh
Nuclear Repulsion 1289.58356499 Eh
Dispersion correction -0.012144328 Eh

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