GENERAL INFO

Title: Oxydemeton-methyl_CONF49_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381876
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 1.825066
S1 C8 1.834466
S1 O6 1.499642
S2 C9 1.825201
S2 P3 2.092643
P3 O4 1.600599
P3 O5 1.593103
P3 O7 1.469863
O4 C12 1.424786
O5 C13 1.420016
C8 C9 1.513333
C8 H15 1.091184
C8 H14 1.091029
C9 H16 1.089758
C9 H17 1.087187
C10 H18 1.091873
C10 C11 1.518134
C10 H19 1.090693
C11 H20 1.088911
C11 H22 1.089225
C11 H21 1.090436
C12 H25 1.087018
C12 H23 1.089987
C12 H24 1.091774
C13 H28 1.090233
C13 H26 1.092196
C13 H27 1.087355

Total SCF energy

Value Units
Total Energy -1676.47975114 Eh
Nuclear Repulsion 1282.55656024 Eh
Electronic Energy -2959.03631139 Eh
One Electron Energy -4859.91749894 Eh
Two Electron Energy 1900.88118755 Eh
Potential Energy -3348.40197501 Eh
Kinetic Energy 1671.92222387 Eh
Virial Ratio 2.00272592
Dispersion correction -0.011831453 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.96165 6.27771 1.31606
y -1.99614 2.53520 0.53905
z -3.94492 3.74643 -0.19849
μ [Debye] 3.64994

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47975114 Eh
Final Single Point Energy -1676.4915826
Nuclear Repulsion 1282.55656024 Eh
Dispersion correction -0.011831453 Eh

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