GENERAL INFO

Title: Oxydemeton-methyl_CONF329_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381839
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 C10 1.815434
S1 O6 1.513609
S1 C8 1.814769
S2 P3 2.071688
S2 C9 1.831650
P3 O7 1.481115
P3 O5 1.593685
P3 O4 1.594846
O4 C12 1.432797
O5 C13 1.434926
C8 H14 1.093124
C8 H15 1.090519
C8 C9 1.513798
C9 H17 1.088754
C9 H16 1.090276
C10 H18 1.092816
C10 C11 1.515774
C10 H19 1.092038
C11 H22 1.090518
C11 H21 1.089463
C11 H20 1.089919
C12 H24 1.090932
C12 H23 1.089676
C12 H25 1.087039
C13 H27 1.089747
C13 H28 1.090499
C13 H26 1.087122

Solvation input

CPCM Dielectric -0.03756914Eh

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 -1676.50332075 Eh
Nuclear Repulsion 1323.44318445 Eh
Electronic Energy -2999.94650520 Eh
One Electron Energy -4942.42380768 Eh
Two Electron Energy 1942.47730248 Eh
Potential Energy -3348.39830134 Eh
Kinetic Energy 1671.89498059 Eh
Virial Ratio 2.00275636
Dispersion correction -0.012346983 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.45952 9.08557 0.62604
y 1.24411 -1.33653 -0.09243
z -9.29689 7.24063 -2.05627
μ [Debye] 5.46853

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50332075 Eh
Final Single Point Energy -1676.51566774
CPCM Dielectric -0.03756914 Eh
Nuclear Repulsion 1323.44318445 Eh
Dispersion correction -0.012346983 Eh

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