GENERAL INFO

Title: Oxydemeton-methyl_CONF354_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381773
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 1.520615
S1 C8 1.820029
S1 C10 1.818718
S2 P3 2.070948
S2 C9 1.834558
P3 O4 1.592831
P3 O5 1.591015
P3 O7 1.481622
O4 C12 1.434843
O5 C13 1.435765
C8 H14 1.091751
C8 C9 1.513750
C8 H15 1.091966
C9 H16 1.088290
C9 H17 1.088274
C10 H19 1.091652
C10 H18 1.091141
C10 C11 1.513084
C11 H20 1.088992
C11 H22 1.087429
C11 H21 1.088821
C12 H24 1.085874
C12 H23 1.090447
C12 H25 1.088783
C13 H26 1.089239
C13 H27 1.089569
C13 H28 1.086234

Solvation input

CPCM Dielectric -0.04922388Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1676.50146264 Eh
Nuclear Repulsion 1298.95613073 Eh
Electronic Energy -2975.45759337 Eh
One Electron Energy -4893.68197244 Eh
Two Electron Energy 1918.22437907 Eh
Potential Energy -3348.38203125 Eh
Kinetic Energy 1671.88056861 Eh
Virial Ratio 2.00276389
Dispersion correction -0.012205143 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.15706 12.91581 -2.24124
y -3.52728 0.98795 -2.53932
z 9.40763 -7.63246 1.77517
μ [Debye] 9.71970

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50146264 Eh
Final Single Point Energy -1676.51366778
CPCM Dielectric -0.04922388 Eh
Nuclear Repulsion 1298.95613073 Eh
Dispersion correction -0.012205143 Eh

Report data Creative Commons License
This HTML file Creative Commons License