GENERAL INFO

Title: Parathion-methyl_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381752
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H10NO5PS
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 P2 1.900429
P2 O3 1.626747
P2 O5 1.588542
P2 O4 1.604182
O3 C9 1.367977
O4 C15 1.424664
O5 C16 1.425157
O6 N8 1.206008
O7 N8 1.206535
N8 C12 1.459996
C9 C11 1.387518
C9 C10 1.387350
C10 H17 1.081053
C10 C13 1.382282
C11 C14 1.383011
C11 H18 1.080751
C12 C13 1.386169
C12 C14 1.385790
C13 H19 1.079847
C14 H20 1.079863
C15 H22 1.090367
C15 H21 1.087010
C15 H23 1.089688
C16 H26 1.090736
C16 H25 1.086934
C16 H24 1.089592

Total SCF energy

Value Units
Total Energy -1481.38496407 Eh
Nuclear Repulsion 1402.06883522 Eh
Electronic Energy -2883.45379928 Eh
One Electron Energy -4822.42427344 Eh
Two Electron Energy 1938.97047416 Eh
Potential Energy -2958.44855019 Eh
Kinetic Energy 1477.06358612 Eh
Virial Ratio 2.00292565
Dispersion correction -0.011098412 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.66915 7.85481 -1.81434
y -0.69060 0.97399 0.28339
z -7.83938 6.45552 -1.38387
μ [Debye] 5.84460

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.38496407 Eh
Final Single Point Energy -1481.39606248
Nuclear Repulsion 1402.06883522 Eh
Dispersion correction -0.011098412 Eh

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