GENERAL INFO

Title: Oxydemeton-methyl_CONF162_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381802
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 1.820342
S1 O6 1.518157
S1 C10 1.814470
S2 P3 2.080793
S2 C9 1.830347
P3 O7 1.481086
P3 O5 1.588206
P3 O4 1.592628
O4 C12 1.436393
O5 C13 1.432424
C8 H15 1.089895
C8 C9 1.514108
C8 H14 1.091884
C9 H16 1.090131
C9 H17 1.089065
C10 H18 1.091850
C10 H19 1.091770
C10 C11 1.515822
C11 H21 1.088584
C11 H22 1.089206
C11 H20 1.089594
C12 H23 1.086256
C12 H24 1.089531
C12 H25 1.089379
C13 H27 1.086558
C13 H26 1.090689
C13 H28 1.088965

Solvation input

CPCM Dielectric -0.04481509Eh

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 -1676.50145088 Eh
Nuclear Repulsion 1266.27365226 Eh
Electronic Energy -2942.77510314 Eh
One Electron Energy -4827.76967181 Eh
Two Electron Energy 1884.99456866 Eh
Potential Energy -3348.36352355 Eh
Kinetic Energy 1671.86207267 Eh
Virial Ratio 2.00277498
Dispersion correction -0.011145991 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.59004 6.24192 1.65188
y -6.91674 5.61284 -1.30390
z -3.29454 3.11709 -0.17745
μ [Debye] 5.36817

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50145088 Eh
Final Single Point Energy -1676.51259688
CPCM Dielectric -0.04481509 Eh
Nuclear Repulsion 1266.27365226 Eh
Dispersion correction -0.011145991 Eh

Report data Creative Commons License
This HTML file Creative Commons License