GENERAL INFO

Title: Oxydemeton-methyl_CONF384_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381883
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 1.827166
S1 O6 1.499961
S1 C10 1.831319
S2 P3 2.073683
S2 C9 1.826104
P3 O5 1.593490
P3 O7 1.475812
P3 O4 1.603942
O4 C12 1.421890
O5 C13 1.427101
C8 C9 1.514621
C8 H15 1.089421
C8 H14 1.090633
C9 H16 1.089084
C9 H17 1.090481
C10 H18 1.091522
C10 C11 1.514858
C10 H19 1.092169
C11 H21 1.088912
C11 H22 1.088437
C11 H20 1.089592
C12 H24 1.092628
C12 H25 1.087203
C12 H23 1.090249
C13 H27 1.086925
C13 H28 1.090612
C13 H26 1.090685

Total SCF energy

Value Units
Total Energy -1676.47871737 Eh
Nuclear Repulsion 1269.03167466 Eh
Electronic Energy -2945.51039203 Eh
One Electron Energy -4833.02761185 Eh
Two Electron Energy 1887.51721983 Eh
Potential Energy -3348.42040747 Eh
Kinetic Energy 1671.94169010 Eh
Virial Ratio 2.00271363
Dispersion correction -0.011315941 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.22917 6.32630 1.09712
y -7.86816 7.39741 -0.47074
z -8.96212 7.65981 -1.30231
μ [Debye] 4.49065

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47871737 Eh
Final Single Point Energy -1676.49003331
Nuclear Repulsion 1269.03167466 Eh
Dispersion correction -0.011315941 Eh

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