GENERAL INFO

Title: Oxydemeton-methyl_CONF353_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381888
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 1.832480
S1 O6 1.498135
S1 C10 1.824325
S2 C9 1.823689
S2 P3 2.075640
P3 O5 1.601267
P3 O7 1.474833
P3 O4 1.598380
O4 C12 1.426328
O5 C13 1.422983
C8 C9 1.514532
C8 H15 1.090167
C8 H14 1.091865
C9 H16 1.088752
C9 H17 1.090054
C10 H19 1.091512
C10 H18 1.091965
C10 C11 1.517610
C11 H21 1.090218
C11 H22 1.089292
C11 H20 1.089666
C12 H23 1.090741
C12 H25 1.087246
C12 H24 1.090818
C13 H26 1.087157
C13 H27 1.092042
C13 H28 1.090117

Total SCF energy

Value Units
Total Energy -1676.47834054 Eh
Nuclear Repulsion 1274.96737575 Eh
Electronic Energy -2951.44571629 Eh
One Electron Energy -4844.80729040 Eh
Two Electron Energy 1893.36157411 Eh
Potential Energy -3348.41398707 Eh
Kinetic Energy 1671.93564653 Eh
Virial Ratio 2.00271703
Dispersion correction -0.011330210 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.08075 4.25073 1.16999
y -6.37796 5.57555 -0.80240
z -8.95939 7.88391 -1.07548
μ [Debye] 4.52510

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47834054 Eh
Final Single Point Energy -1676.48967075
Nuclear Repulsion 1274.96737575 Eh
Dispersion correction -0.011330210 Eh

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