GENERAL INFO

Title: Oxydemeton-methyl_CONF38_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381885
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 C10 1.824133
S1 O6 1.498395
S1 C8 1.824547
S2 P3 2.092330
S2 C9 1.825376
P3 O7 1.470067
P3 O4 1.601066
P3 O5 1.592553
O4 C12 1.424043
O5 C13 1.421908
C8 H14 1.092980
C8 C9 1.513806
C8 H15 1.090496
C9 H17 1.088127
C9 H16 1.089842
C10 C11 1.516993
C10 H18 1.092261
C10 H19 1.091952
C11 H22 1.089089
C11 H20 1.090194
C11 H21 1.089644
C12 H24 1.086942
C12 H23 1.091821
C12 H25 1.089723
C13 H26 1.090172
C13 H28 1.087195
C13 H27 1.091333

Total SCF energy

Value Units
Total Energy -1676.47966104 Eh
Nuclear Repulsion 1320.38712485 Eh
Electronic Energy -2996.86678590 Eh
One Electron Energy -4935.73760942 Eh
Two Electron Energy 1938.87082352 Eh
Potential Energy -3348.41809420 Eh
Kinetic Energy 1671.93843315 Eh
Virial Ratio 2.00271615
Dispersion correction -0.012066413 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.21755 10.41027 0.19272
y 2.41772 -2.15373 0.26399
z -2.89701 2.36652 -0.53049
μ [Debye] 1.58378

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47966104 Eh
Final Single Point Energy -1676.49172746
Nuclear Repulsion 1320.38712485 Eh
Dispersion correction -0.012066413 Eh

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