GENERAL INFO

Title: Oxydemeton-methyl_CONF252_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381895
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 1.826969
S1 C8 1.829810
S1 O6 1.499212
S2 P3 2.076662
S2 C9 1.825840
P3 O7 1.476220
P3 O5 1.596824
P3 O4 1.601645
O4 C12 1.422986
O5 C13 1.426036
C8 H15 1.090923
C8 H14 1.090454
C8 C9 1.513070
C9 H17 1.086785
C9 H16 1.090123
C10 H18 1.091887
C10 H19 1.090275
C10 C11 1.516948
C11 H22 1.088746
C11 H21 1.089495
C11 H20 1.090049
C12 H24 1.087252
C12 H25 1.090094
C12 H23 1.092041
C13 H28 1.087152
C13 H27 1.090445
C13 H26 1.090839

Total SCF energy

Value Units
Total Energy -1676.47964873 Eh
Nuclear Repulsion 1278.62357548 Eh
Electronic Energy -2955.10322421 Eh
One Electron Energy -4852.18526698 Eh
Two Electron Energy 1897.08204277 Eh
Potential Energy -3348.41302317 Eh
Kinetic Energy 1671.93337444 Eh
Virial Ratio 2.00271917
Dispersion correction -0.011710324 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.83031 6.17423 1.34392
y -1.81191 2.29426 0.48236
z -10.24777 9.14014 -1.10763
μ [Debye] 4.59330

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47964873 Eh
Final Single Point Energy -1676.49135905
Nuclear Repulsion 1278.62357548 Eh
Dispersion correction -0.011710324 Eh

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