GENERAL INFO

Title: Oxydemeton-methyl_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381816
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 1.514374
S1 C10 1.820158
S1 C8 1.824133
S2 P3 2.082420
S2 C9 1.832568
P3 O5 1.592403
P3 O7 1.478697
P3 O4 1.588955
O4 C12 1.431057
O5 C13 1.433548
C8 H14 1.089577
C8 H15 1.091019
C8 C9 1.515719
C9 H17 1.089482
C9 H16 1.088424
C10 H18 1.091413
C10 H19 1.091712
C10 C11 1.516434
C11 H22 1.090356
C11 H21 1.089533
C11 H20 1.089919
C12 H23 1.091355
C12 H25 1.087257
C12 H24 1.089654
C13 H28 1.090661
C13 H26 1.089778
C13 H27 1.087317

Solvation input

CPCM Dielectric -0.03318484Eh

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 -1676.50299695 Eh
Nuclear Repulsion 1300.52209063 Eh
Electronic Energy -2977.02508758 Eh
One Electron Energy -4896.31541545 Eh
Two Electron Energy 1919.29032786 Eh
Potential Energy -3348.36189672 Eh
Kinetic Energy 1671.85889977 Eh
Virial Ratio 2.00277780
Dispersion correction -0.012759383 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.14689 3.06652 1.91963
y 1.98265 -0.51549 1.46716
z -5.17969 4.99618 -0.18351
μ [Debye] 6.15892

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50299695 Eh
Final Single Point Energy -1676.51575633
CPCM Dielectric -0.03318484 Eh
Nuclear Repulsion 1300.52209063 Eh
Dispersion correction -0.012759383 Eh

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