GENERAL INFO

Title: Chlorpyrifos_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385658
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 1.713049
Cl2 C17 1.712232
Cl3 C18 1.716315
S4 P5 1.909461
P5 O6 1.588006
P5 O7 1.582889
P5 O8 1.645361
O6 C10 1.448506
O7 C11 1.449488
O8 C12 1.341675
N9 C18 1.311863
N9 C12 1.308149
C10 H20 1.088620
C10 H19 1.091087
C10 C13 1.507002
C11 C14 1.506491
C11 H21 1.088715
C11 H22 1.090714
C12 C15 1.394250
C13 H25 1.090227
C13 H23 1.089923
C13 H24 1.089126
C14 H28 1.089772
C14 H26 1.089915
C14 H27 1.090029
C15 C16 1.378527
C16 C17 1.387980
C16 H29 1.081531
C17 C18 1.385934

Solvation input

CPCM Dielectric -0.02239344Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2750.37761883 Eh
Nuclear Repulsion 2151.11905175 Eh
Electronic Energy -4901.49667058 Eh
One Electron Energy -8072.03033498 Eh
Two Electron Energy 3170.53366439 Eh
Potential Energy -5494.72976627 Eh
Kinetic Energy 2744.35214743 Eh
Virial Ratio 2.00219559
Dispersion correction -0.016176951 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.11456 -35.47578 0.63878
y -9.71044 10.52627 0.81583
z 10.18062 -7.93004 2.25058
μ [Debye] 6.29768

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37761883 Eh
Final Single Point Energy -2750.39379579
CPCM Dielectric -0.02239344 Eh
Nuclear Repulsion 2151.11905175 Eh
Dispersion correction -0.016176951 Eh

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