GENERAL INFO

Title: Chlorpyrifos_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385657
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 1.712703
Cl2 C17 1.712283
Cl3 C18 1.716688
S4 P5 1.911760
P5 O8 1.637766
P5 O7 1.584047
P5 O6 1.589996
O6 C10 1.447028
O7 C11 1.446301
O8 C12 1.346425
N9 C18 1.312389
N9 C12 1.308531
C10 H19 1.091341
C10 H20 1.087890
C10 C13 1.508420
C11 H22 1.087798
C11 H21 1.091254
C11 C14 1.507448
C12 C15 1.393879
C13 H23 1.090130
C13 H24 1.090552
C13 H25 1.090328
C14 H27 1.090158
C14 H26 1.090211
C14 H28 1.089569
C15 C16 1.378969
C16 C17 1.386985
C16 H29 1.081525
C17 C18 1.386631

Solvation input

CPCM Dielectric -0.02150913Eh

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 -2750.37803027 Eh
Nuclear Repulsion 2162.94262539 Eh
Electronic Energy -4913.32065565 Eh
One Electron Energy -8095.64990317 Eh
Two Electron Energy 3182.32924751 Eh
Potential Energy -5494.72976909 Eh
Kinetic Energy 2744.35173882 Eh
Virial Ratio 2.00219589
Dispersion correction -0.016199662 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.92423 -29.60555 -0.68132
y -13.20184 12.39464 -0.80719
z 0.97333 -0.66312 0.31020
μ [Debye] 2.79827

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37803027 Eh
Final Single Point Energy -2750.39422993
CPCM Dielectric -0.02150913 Eh
Nuclear Repulsion 2162.94262539 Eh
Dispersion correction -0.016199662 Eh

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