GENERAL INFO

Title: Oxydemeton-methyl_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381894
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 1.835609
S1 C10 1.829730
S1 O6 1.500736
S2 C9 1.825252
S2 P3 2.093557
P3 O4 1.600504
P3 O5 1.592733
P3 O7 1.470374
O4 C12 1.425219
O5 C13 1.420487
C8 C9 1.513963
C8 H15 1.090853
C8 H14 1.090990
C9 H16 1.088913
C9 H17 1.087094
C10 H18 1.092111
C10 H19 1.090986
C10 C11 1.516970
C11 H20 1.090415
C11 H22 1.088227
C11 H21 1.089395
C12 H24 1.087293
C12 H25 1.090376
C12 H23 1.092235
C13 H27 1.090400
C13 H28 1.092401
C13 H26 1.087229

Total SCF energy

Value Units
Total Energy -1676.47949380 Eh
Nuclear Repulsion 1288.07744330 Eh
Electronic Energy -2964.55693711 Eh
One Electron Energy -4871.01953513 Eh
Two Electron Energy 1906.46259803 Eh
Potential Energy -3348.39592613 Eh
Kinetic Energy 1671.91643233 Eh
Virial Ratio 2.00272924
Dispersion correction -0.012002267 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.95007 5.36953 1.41946
y -1.79979 2.52417 0.72438
z -4.30591 4.17954 -0.12637
μ [Debye] 4.06334

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.4794938 Eh
Final Single Point Energy -1676.49149607
Nuclear Repulsion 1288.0774433 Eh
Dispersion correction -0.012002267 Eh

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