GENERAL INFO

Title: Oxydemeton-methyl_CONF386_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381825
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 1.817448
S1 C8 1.816790
S1 O6 1.514264
S2 P3 2.074503
S2 C9 1.827889
P3 O7 1.480894
P3 O4 1.597119
P3 O5 1.592975
O4 C12 1.432237
O5 C13 1.435786
C8 C9 1.511847
C8 H14 1.093046
C8 H15 1.090951
C9 H17 1.088553
C9 H16 1.090507
C10 H18 1.091923
C10 C11 1.515189
C10 H19 1.091824
C11 H20 1.090143
C11 H22 1.089209
C11 H21 1.089943
C12 H25 1.086482
C12 H24 1.090751
C12 H23 1.089368
C13 H28 1.089820
C13 H26 1.090088
C13 H27 1.086675

Solvation input

CPCM Dielectric -0.03651885Eh

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 -1676.50466675 Eh
Nuclear Repulsion 1304.48952048 Eh
Electronic Energy -2980.99418723 Eh
One Electron Energy -4904.66837935 Eh
Two Electron Energy 1923.67419213 Eh
Potential Energy -3348.38912614 Eh
Kinetic Energy 1671.88445939 Eh
Virial Ratio 2.00276347
Dispersion correction -0.011553809 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.49761 9.14732 0.64971
y 0.81293 -0.74584 0.06709
z -8.55719 6.54972 -2.00747
μ [Debye] 5.36589

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50466675 Eh
Final Single Point Energy -1676.51622056
CPCM Dielectric -0.03651885 Eh
Nuclear Repulsion 1304.48952048 Eh
Dispersion correction -0.011553809 Eh

Report data Creative Commons License
This HTML file Creative Commons License