GENERAL INFO

Title: Oxydemeton-methyl_CONF190_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381904
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 1.823662
S1 O6 1.499515
S1 C10 1.822669
S2 P3 2.090726
S2 C9 1.826529
P3 O7 1.470492
P3 O5 1.590137
P3 O4 1.600288
O4 C12 1.424390
O5 C13 1.420660
C8 H15 1.089485
C8 C9 1.514460
C8 H14 1.091755
C9 H16 1.090352
C9 H17 1.090091
C10 H19 1.092141
C10 C11 1.517352
C10 H18 1.092090
C11 H22 1.089734
C11 H20 1.089094
C11 H21 1.090425
C12 H25 1.087410
C12 H23 1.090006
C12 H24 1.092249
C13 H28 1.090097
C13 H26 1.092063
C13 H27 1.087282

Total SCF energy

Value Units
Total Energy -1676.48039921 Eh
Nuclear Repulsion 1262.19729843 Eh
Electronic Energy -2938.67769764 Eh
One Electron Energy -4819.25967618 Eh
Two Electron Energy 1880.58197854 Eh
Potential Energy -3348.41231913 Eh
Kinetic Energy 1671.93191993 Eh
Virial Ratio 2.00272049
Dispersion correction -0.010815627 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.34685 8.62569 1.27884
y -6.80372 6.15531 -0.64840
z -2.10698 1.94487 -0.16210
μ [Debye] 3.66772

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.48039921 Eh
Final Single Point Energy -1676.49121483
Nuclear Repulsion 1262.19729843 Eh
Dispersion correction -0.010815627 Eh

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