GENERAL INFO

Title: Chlorpyrifos_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385724
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 1.710883
Cl2 C17 1.711062
Cl3 C18 1.714760
S4 P5 1.907918
P5 O7 1.584013
P5 O6 1.581170
P5 O8 1.659348
O6 C10 1.438989
O7 C11 1.435315
O8 C12 1.333575
N9 C18 1.310840
N9 C12 1.310936
C10 C13 1.507384
C10 H20 1.091571
C10 H19 1.089967
C11 H22 1.089534
C11 C14 1.509645
C11 H21 1.092092
C12 C15 1.395927
C13 H24 1.089400
C13 H25 1.088598
C13 H23 1.090139
C14 H27 1.090124
C14 H28 1.089345
C14 H26 1.089080
C15 C16 1.379441
C16 C17 1.387764
C16 H29 1.081025
C17 C18 1.388294

Total SCF energy

Value Units
Total Energy -2750.37320742 Eh
Nuclear Repulsion 2156.20346592 Eh
Electronic Energy -4906.57667334 Eh
One Electron Energy -8081.67489215 Eh
Two Electron Energy 3175.09821881 Eh
Potential Energy -5494.77758150 Eh
Kinetic Energy 2744.40437407 Eh
Virial Ratio 2.00217491
Dispersion correction -0.015840426 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.94139 -33.82288 0.11851
y -7.31202 7.66300 0.35098
z 0.53558 -0.10366 0.43191
μ [Debye] 1.44633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37320742 Eh
Final Single Point Energy -2750.38904785
Nuclear Repulsion 2156.20346592 Eh
Dispersion correction -0.015840426 Eh

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