GENERAL INFO

Title: Oxydemeton-methyl_CONF326_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381890
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 1.499745
S1 C8 1.831506
S1 C10 1.831599
S2 P3 2.072810
S2 C9 1.823726
P3 O5 1.602077
P3 O7 1.474427
P3 O4 1.598282
O4 C12 1.426572
O5 C13 1.424041
C8 H15 1.090945
C8 C9 1.515036
C8 H14 1.090120
C9 H16 1.088898
C9 H17 1.090377
C10 H18 1.091496
C10 C11 1.515299
C10 H19 1.092251
C11 H22 1.088888
C11 H20 1.088344
C11 H21 1.089670
C12 H23 1.090640
C12 H25 1.087135
C12 H24 1.090341
C13 H28 1.086593
C13 H26 1.091422
C13 H27 1.089783

Total SCF energy

Value Units
Total Energy -1676.47843127 Eh
Nuclear Repulsion 1272.55180077 Eh
Electronic Energy -2949.03023204 Eh
One Electron Energy -4840.05141696 Eh
Two Electron Energy 1891.02118493 Eh
Potential Energy -3348.41750043 Eh
Kinetic Energy 1671.93906916 Eh
Virial Ratio 2.00271503
Dispersion correction -0.011362796 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.29827 5.41289 1.11462
y -7.25484 6.49176 -0.76308
z -6.02481 5.03733 -0.98748
μ [Debye] 4.25308

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47843127 Eh
Final Single Point Energy -1676.48979406
Nuclear Repulsion 1272.55180077 Eh
Dispersion correction -0.011362796 Eh

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