GENERAL INFO

Title: Oxydemeton-methyl_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381819
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 1.816941
S1 C8 1.825299
S1 O6 1.514860
S2 C9 1.827265
S2 P3 2.084803
P3 O4 1.593148
P3 O5 1.589941
P3 O7 1.478372
O4 C12 1.432519
O5 C13 1.429760
C8 C9 1.512886
C8 H15 1.091462
C8 H14 1.091524
C9 H16 1.089818
C9 H17 1.087459
C10 H18 1.091988
C10 H19 1.091354
C10 C11 1.516231
C11 H20 1.089952
C11 H22 1.089897
C11 H21 1.090617
C12 H24 1.090503
C12 H23 1.089773
C12 H25 1.087017
C13 H28 1.089631
C13 H26 1.091504
C13 H27 1.087338

Solvation input

CPCM Dielectric -0.03486531Eh

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 -1676.50493796 Eh
Nuclear Repulsion 1277.56475821 Eh
Electronic Energy -2954.06969617 Eh
One Electron Energy -4850.16876856 Eh
Two Electron Energy 1896.09907239 Eh
Potential Energy -3348.36159544 Eh
Kinetic Energy 1671.85665748 Eh
Virial Ratio 2.00278031
Dispersion correction -0.011779269 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.95417 6.80075 1.84659
y -1.32698 2.22186 0.89488
z -3.83059 3.65418 -0.17641
μ [Debye] 5.23500

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50493796 Eh
Final Single Point Energy -1676.51671722
CPCM Dielectric -0.03486531 Eh
Nuclear Repulsion 1277.56475821 Eh
Dispersion correction -0.011779269 Eh

Report data Creative Commons License
This HTML file Creative Commons License