GENERAL INFO

Title: Oxydemeton-methyl_CONF370_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381886
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 1.828392
S1 O6 1.499327
S1 C10 1.823743
S2 C9 1.824002
S2 P3 2.075218
P3 O7 1.475054
P3 O5 1.602576
P3 O4 1.595552
O4 C12 1.425779
O5 C13 1.423010
C8 C9 1.514261
C8 H15 1.090664
C8 H14 1.091453
C9 H16 1.088554
C9 H17 1.090442
C10 H19 1.091949
C10 C11 1.517300
C10 H18 1.092171
C11 H21 1.089931
C11 H22 1.089447
C11 H20 1.088750
C12 H24 1.090413
C12 H23 1.087257
C12 H25 1.090837
C13 H26 1.086977
C13 H27 1.091962
C13 H28 1.090007

Total SCF energy

Value Units
Total Energy -1676.47992659 Eh
Nuclear Repulsion 1262.49137210 Eh
Electronic Energy -2938.97129869 Eh
One Electron Energy -4819.94919844 Eh
Two Electron Energy 1880.97789974 Eh
Potential Energy -3348.42249342 Eh
Kinetic Energy 1671.94256683 Eh
Virial Ratio 2.00271383
Dispersion correction -0.010874460 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.43044 7.65695 1.22652
y -5.30925 4.75095 -0.55830
z -7.70477 6.72011 -0.98466
μ [Debye] 4.24228

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47992659 Eh
Final Single Point Energy -1676.49080105
Nuclear Repulsion 1262.4913721 Eh
Dispersion correction -0.010874460 Eh

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