GENERAL INFO

Title: Oxydemeton-methyl_CONF281_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381783
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 1.826279
S1 C10 1.818543
S1 O6 1.517999
S2 P3 2.070715
S2 C9 1.831192
P3 O7 1.484040
P3 O5 1.594787
P3 O4 1.592115
O4 C12 1.437868
O5 C13 1.434249
C8 C9 1.514640
C8 H15 1.090428
C8 H14 1.089681
C9 H17 1.088513
C9 H16 1.088213
C10 H18 1.091494
C10 H19 1.090858
C10 C11 1.515307
C11 H20 1.088875
C11 H22 1.089318
C11 H21 1.090296
C12 H25 1.086295
C12 H23 1.089551
C12 H24 1.089427
C13 H28 1.086534
C13 H26 1.090371
C13 H27 1.089317

Solvation input

CPCM Dielectric -0.04010139Eh

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 -1676.49971829 Eh
Nuclear Repulsion 1283.91946391 Eh
Electronic Energy -2960.41918220 Eh
One Electron Energy -4863.33075145 Eh
Two Electron Energy 1902.91156925 Eh
Potential Energy -3348.37275367 Eh
Kinetic Energy 1671.87303537 Eh
Virial Ratio 2.00276736
Dispersion correction -0.011953968 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.55980 6.05998 1.50017
y -0.20784 1.84996 1.64212
z -10.26309 9.13501 -1.12808
μ [Debye] 6.33905

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.49971829 Eh
Final Single Point Energy -1676.51167226
CPCM Dielectric -0.04010139 Eh
Nuclear Repulsion 1283.91946391 Eh
Dispersion correction -0.011953968 Eh

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