GENERAL INFO

Title: Oxydemeton-methyl_CONF187_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381905
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 1.836448
S1 C10 1.828107
S1 O6 1.500864
S2 C9 1.826038
S2 P3 2.076708
P3 O7 1.476447
P3 O5 1.595889
P3 O4 1.602922
O4 C12 1.423304
O5 C13 1.426965
C8 C9 1.514612
C8 H15 1.090616
C8 H14 1.090972
C9 H16 1.088510
C9 H17 1.086763
C10 H18 1.092129
C10 H19 1.091068
C10 C11 1.516390
C11 H20 1.090402
C11 H21 1.089304
C11 H22 1.088370
C12 H25 1.087083
C12 H23 1.090148
C12 H24 1.092318
C13 H27 1.087009
C13 H26 1.090332
C13 H28 1.090932

Total SCF energy

Value Units
Total Energy -1676.47931052 Eh
Nuclear Repulsion 1286.42864585 Eh
Electronic Energy -2962.90795636 Eh
One Electron Energy -4867.88952991 Eh
Two Electron Energy 1904.98157355 Eh
Potential Energy -3348.40551944 Eh
Kinetic Energy 1671.92620892 Eh
Virial Ratio 2.00272327
Dispersion correction -0.011914642 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.33831 5.58649 1.24818
y 0.16099 0.84512 1.00611
z -10.24922 9.49898 -0.75023
μ [Debye] 4.49910

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47931052 Eh
Final Single Point Energy -1676.49122516
Nuclear Repulsion 1286.42864585 Eh
Dispersion correction -0.011914642 Eh

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