GENERAL INFO

Title: Oxydemeton-methyl_CONF205_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381902
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 1.500984
S1 C10 1.833161
S1 C8 1.827640
S2 P3 2.092606
S2 C9 1.828421
P3 O5 1.602361
P3 O4 1.591036
P3 O7 1.470844
O4 C12 1.420469
O5 C13 1.424628
C8 C9 1.512798
C8 H14 1.092086
C8 H15 1.089710
C9 H17 1.088680
C9 H16 1.089782
C10 H18 1.091300
C10 H19 1.092103
C10 C11 1.515027
C11 H20 1.089605
C11 H21 1.089115
C11 H22 1.087946
C12 H25 1.087305
C12 H23 1.092144
C12 H24 1.090190
C13 H27 1.086875
C13 H26 1.089836
C13 H28 1.092196

Total SCF energy

Value Units
Total Energy -1676.47841430 Eh
Nuclear Repulsion 1298.68967366 Eh
Electronic Energy -2975.16808796 Eh
One Electron Energy -4892.45361400 Eh
Two Electron Energy 1917.28552604 Eh
Potential Energy -3348.40312606 Eh
Kinetic Energy 1671.92471175 Eh
Virial Ratio 2.00272363
Dispersion correction -0.011540329 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.95453 11.20221 0.24768
y -1.43132 1.76749 0.33617
z -2.43974 2.05801 -0.38173
μ [Debye] 1.43802

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.4784143 Eh
Final Single Point Energy -1676.48995463
Nuclear Repulsion 1298.68967366 Eh
Dispersion correction -0.011540329 Eh

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