GENERAL INFO

Title: Oxydemeton-methyl_CONF224_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381856
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 1.826215
S1 C8 1.824588
S1 O6 1.513269
S2 C9 1.827439
S2 P3 2.078132
P3 O5 1.594602
P3 O7 1.481535
P3 O4 1.593408
O4 C12 1.436349
O5 C13 1.431506
C8 C9 1.516583
C8 H15 1.089474
C8 H14 1.091243
C9 H16 1.088828
C9 H17 1.090333
C10 H19 1.091432
C10 H18 1.091919
C10 C11 1.513325
C11 H22 1.089160
C11 H20 1.088677
C11 H21 1.090142
C12 H23 1.086952
C12 H24 1.090071
C12 H25 1.090055
C13 H26 1.091028
C13 H27 1.090045
C13 H28 1.087232

Solvation input

CPCM Dielectric -0.03411960Eh

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 -1676.50212257 Eh
Nuclear Repulsion 1306.31117740 Eh
Electronic Energy -2982.81329997 Eh
One Electron Energy -4907.61580009 Eh
Two Electron Energy 1924.80250011 Eh
Potential Energy -3348.36370580 Eh
Kinetic Energy 1671.86158323 Eh
Virial Ratio 2.00277567
Dispersion correction -0.013410261 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.09687 2.94518 1.84831
y 0.74913 0.95178 1.70091
z -9.78898 9.44401 -0.34497
μ [Debye] 6.44453

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50212257 Eh
Final Single Point Energy -1676.51553283
CPCM Dielectric -0.0341196 Eh
Nuclear Repulsion 1306.3111774 Eh
Dispersion correction -0.013410261 Eh

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