GENERAL INFO

Title: Oxydemeton-methyl_CONF112_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381915
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 1.831711
S1 O6 1.499537
S1 C10 1.831645
S2 C9 1.823787
S2 P3 2.094235
P3 O5 1.600982
P3 O7 1.469199
P3 O4 1.592666
O4 C12 1.419298
O5 C13 1.424425
C8 C9 1.515423
C8 H15 1.090897
C8 H14 1.090569
C9 H16 1.088871
C9 H17 1.090805
C10 H18 1.091428
C10 C11 1.515043
C10 H19 1.091938
C11 H22 1.089030
C11 H20 1.088436
C11 H21 1.089730
C12 H23 1.090053
C12 H24 1.087376
C12 H25 1.092391
C13 H26 1.086861
C13 H27 1.091629
C13 H28 1.089747

Total SCF energy

Value Units
Total Energy -1676.47859321 Eh
Nuclear Repulsion 1278.01166486 Eh
Electronic Energy -2954.49025806 Eh
One Electron Energy -4850.78968410 Eh
Two Electron Energy 1896.29942603 Eh
Potential Energy -3348.40302153 Eh
Kinetic Energy 1671.92442832 Eh
Virial Ratio 2.00272391
Dispersion correction -0.011561889 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.93089 5.10972 1.17883
y -9.87992 8.94807 -0.93185
z -2.79114 2.32300 -0.46814
μ [Debye] 4.00051

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47859321 Eh
Final Single Point Energy -1676.4901551
Nuclear Repulsion 1278.01166486 Eh
Dispersion correction -0.011561889 Eh

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