GENERAL INFO

Title: Oxydemeton-methyl_CONF53_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381875
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 1.496886
S1 C10 1.824017
S1 C8 1.822073
S2 P3 2.090892
S2 C9 1.827635
P3 O7 1.470001
P3 O4 1.600288
P3 O5 1.593168
O4 C12 1.425206
O5 C13 1.421990
C8 H14 1.093242
C8 C9 1.515018
C8 H15 1.089230
C9 H17 1.088304
C9 H16 1.089871
C10 C11 1.518285
C10 H19 1.091630
C10 H18 1.091952
C11 H21 1.090073
C11 H20 1.089529
C11 H22 1.088984
C12 H25 1.086966
C12 H24 1.091932
C12 H23 1.089876
C13 H28 1.091227
C13 H27 1.090059
C13 H26 1.087138

Total SCF energy

Value Units
Total Energy -1676.47750982 Eh
Nuclear Repulsion 1347.01458178 Eh
Electronic Energy -3023.49209160 Eh
One Electron Energy -4988.93906808 Eh
Two Electron Energy 1965.44697647 Eh
Potential Energy -3348.42433760 Eh
Kinetic Energy 1671.94682778 Eh
Virial Ratio 2.00270982
Dispersion correction -0.013306712 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.65785 7.10892 0.45108
y 0.59685 -0.42227 0.17459
z -5.55469 4.91107 -0.64362
μ [Debye] 2.04642

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47750982 Eh
Final Single Point Energy -1676.49081653
Nuclear Repulsion 1347.01458178 Eh
Dispersion correction -0.013306712 Eh

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