GENERAL INFO

Title: Oxydemeton-methyl_CONF66_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381873
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 1.500363
S1 C10 1.826606
S1 C8 1.832556
S2 P3 2.088319
S2 C9 1.832144
P3 O7 1.471778
P3 O5 1.599868
P3 O4 1.590161
O4 C12 1.420846
O5 C13 1.424223
C8 H14 1.088779
C8 H15 1.090964
C8 C9 1.515297
C9 H17 1.088477
C9 H16 1.087763
C10 H18 1.090739
C10 H19 1.091534
C10 C11 1.516893
C11 H22 1.089525
C11 H21 1.088028
C11 H20 1.090085
C12 H23 1.091996
C12 H25 1.087179
C12 H24 1.090112
C13 H27 1.087032
C13 H28 1.091715
C13 H26 1.089870

Total SCF energy

Value Units
Total Energy -1676.47919356 Eh
Nuclear Repulsion 1301.17456364 Eh
Electronic Energy -2977.65375720 Eh
One Electron Energy -4897.23805190 Eh
Two Electron Energy 1919.58429470 Eh
Potential Energy -3348.40109135 Eh
Kinetic Energy 1671.92189779 Eh
Virial Ratio 2.00272578
Dispersion correction -0.012676859 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.50254 2.98692 1.48438
y 2.32143 -1.24871 1.07272
z -5.37204 5.05088 -0.32117
μ [Debye] 4.72615

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47919356 Eh
Final Single Point Energy -1676.49187042
Nuclear Repulsion 1301.17456364 Eh
Dispersion correction -0.012676859 Eh

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