GENERAL INFO

Title: Oxydemeton-methyl_CONF205_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381860
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 O6 1.514498
S1 C10 1.819863
S1 C8 1.817577
S2 P3 2.083020
S2 C9 1.831697
P3 O5 1.593889
P3 O4 1.588465
P3 O7 1.478283
O4 C12 1.429559
O5 C13 1.432832
C8 C9 1.512851
C8 H14 1.092206
C8 H15 1.089739
C9 H17 1.089528
C9 H16 1.090739
C10 H18 1.091906
C10 H19 1.092026
C10 C11 1.513212
C11 H20 1.090216
C11 H21 1.089181
C11 H22 1.089292
C12 H25 1.087330
C12 H23 1.091369
C12 H24 1.089636
C13 H27 1.087087
C13 H26 1.090034
C13 H28 1.090407

Solvation input

CPCM Dielectric -0.03598463Eh

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 -1676.50395684 Eh
Nuclear Repulsion 1285.67904595 Eh
Electronic Energy -2962.18300279 Eh
One Electron Energy -4866.74481009 Eh
Two Electron Energy 1904.56180730 Eh
Potential Energy -3348.37508860 Eh
Kinetic Energy 1671.87113175 Eh
Virial Ratio 2.00277104
Dispersion correction -0.011361233 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.28214 10.04485 0.76270
y -1.64287 2.33435 0.69148
z -3.14454 2.57980 -0.56474
μ [Debye] 2.98463

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50395684 Eh
Final Single Point Energy -1676.51531808
CPCM Dielectric -0.03598463 Eh
Nuclear Repulsion 1285.67904595 Eh
Dispersion correction -0.011361233 Eh

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