GENERAL INFO

Title: Chlorpyrifos_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385728
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 1.712019
Cl2 C17 1.711550
Cl3 C18 1.714186
S4 P5 1.907474
P5 O8 1.646682
P5 O7 1.589677
P5 O6 1.583328
O6 C10 1.438606
O7 C11 1.433140
O8 C12 1.335804
N9 C18 1.311149
N9 C12 1.308530
C10 H19 1.092346
C10 H20 1.089650
C10 C13 1.509418
C11 H22 1.092530
C11 H21 1.089115
C11 C14 1.512245
C12 C15 1.396505
C13 H23 1.090818
C13 H24 1.088844
C13 H25 1.087942
C14 H26 1.090418
C14 H27 1.089572
C14 H28 1.089225
C15 C16 1.379172
C16 C17 1.387795
C16 H29 1.080985
C17 C18 1.388980

Total SCF energy

Value Units
Total Energy -2750.37211748 Eh
Nuclear Repulsion 2170.74065678 Eh
Electronic Energy -4921.11277426 Eh
One Electron Energy -8110.89193416 Eh
Two Electron Energy 3189.77915991 Eh
Potential Energy -5494.77248044 Eh
Kinetic Energy 2744.40036296 Eh
Virial Ratio 2.00217598
Dispersion correction -0.016574448 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.33019 -30.02667 0.30352
y -6.27614 6.71595 0.43981
z 1.00337 -0.60212 0.40125
μ [Debye] 1.69856

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37211748 Eh
Final Single Point Energy -2750.38869193
Nuclear Repulsion 2170.74065678 Eh
Dispersion correction -0.016574448 Eh

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