GENERAL INFO

Title: Dimethoate_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385048
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12NO3PS2
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 P3 2.077416
S1 C8 1.821869
S2 P3 1.931275
P3 O5 1.595425
P3 O4 1.605030
O4 C10 1.422975
O5 C11 1.425672
O6 C9 1.210323
N7 H15 1.009118
N7 C12 1.439502
N7 C9 1.349325
C8 H14 1.090583
C8 H13 1.089043
C8 C9 1.522486
C10 H16 1.086869
C10 H17 1.091914
C10 H18 1.090579
C11 H21 1.086773
C11 H20 1.090907
C11 H19 1.090519
C12 H23 1.090605
C12 H22 1.091933
C12 H24 1.086389

Total SCF energy

Value Units
Total Energy -1616.10840236 Eh
Nuclear Repulsion 1161.68922687 Eh
Electronic Energy -2777.79762924 Eh
One Electron Energy -4536.66425710 Eh
Two Electron Energy 1758.86662787 Eh
Potential Energy -3228.13595082 Eh
Kinetic Energy 1612.02754845 Eh
Virial Ratio 2.00253150
Dispersion correction -0.009977333 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.51294 -3.60496 -1.09202
y 4.64671 -3.82585 0.82086
z 4.51705 -3.95100 0.56605
μ [Debye] 3.75871

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.10840236 Eh
Final Single Point Energy -1616.1183797
Nuclear Repulsion 1161.68922687 Eh
Dispersion correction -0.009977333 Eh

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