GENERAL INFO

Title: Oxydemeton-methyl_CONF250_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381896
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 1.826758
S1 C8 1.832520
S1 O6 1.500362
S2 P3 2.076587
S2 C9 1.825008
P3 O7 1.476253
P3 O5 1.596159
P3 O4 1.602200
O4 C12 1.422684
O5 C13 1.426101
C8 H15 1.090859
C8 H14 1.090666
C8 C9 1.512868
C9 H17 1.086724
C9 H16 1.089307
C10 H18 1.091626
C10 H19 1.090315
C10 C11 1.516749
C11 H22 1.088572
C11 H21 1.089445
C11 H20 1.090280
C12 H23 1.087151
C12 H24 1.090138
C12 H25 1.092243
C13 H27 1.087139
C13 H26 1.090358
C13 H28 1.090854

Total SCF energy

Value Units
Total Energy -1676.47967291 Eh
Nuclear Repulsion 1280.94077487 Eh
Electronic Energy -2957.42044778 Eh
One Electron Energy -4856.86464360 Eh
Two Electron Energy 1899.44419581 Eh
Potential Energy -3348.41459490 Eh
Kinetic Energy 1671.93492199 Eh
Virial Ratio 2.00271826
Dispersion correction -0.011741038 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.63629 5.94100 1.30472
y -1.27906 1.96833 0.68927
z -10.22793 9.25452 -0.97342
μ [Debye] 4.49325

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47967291 Eh
Final Single Point Energy -1676.49141395
Nuclear Repulsion 1280.94077487 Eh
Dispersion correction -0.011741038 Eh

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