GENERAL INFO

Title: Chlorpyrifos_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385722
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl3NO3PS
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
Cl1 C15 1.711150
Cl2 C17 1.711229
Cl3 C18 1.714526
S4 P5 1.896349
P5 O8 1.663059
P5 O6 1.593794
P5 O7 1.582570
O6 C10 1.437387
O7 C11 1.437293
O8 C12 1.331034
N9 C18 1.311855
N9 C12 1.310152
C10 H20 1.091553
C10 C13 1.508509
C10 H19 1.089745
C11 C14 1.510331
C11 H21 1.090143
C11 H22 1.091892
C12 C15 1.397607
C13 H24 1.089908
C13 H23 1.088747
C13 H25 1.089753
C14 H28 1.089260
C14 H26 1.090532
C14 H27 1.088841
C15 C16 1.378675
C16 C17 1.388549
C16 H29 1.081114
C17 C18 1.387977

Total SCF energy

Value Units
Total Energy -2750.37127685 Eh
Nuclear Repulsion 2161.15464196 Eh
Electronic Energy -4911.52591881 Eh
One Electron Energy -8091.43929918 Eh
Two Electron Energy 3179.91338037 Eh
Potential Energy -5494.75415320 Eh
Kinetic Energy 2744.38287634 Eh
Virial Ratio 2.00218206
Dispersion correction -0.016364903 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.95627 -32.83864 0.11763
y -8.56639 8.96474 0.39835
z 12.21749 -10.69429 1.52320
μ [Debye] 4.01304

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37127685 Eh
Final Single Point Energy -2750.38764176
Nuclear Repulsion 2161.15464196 Eh
Dispersion correction -0.016364903 Eh

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