GENERAL INFO

Title: Chlorpyrifos_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385662
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 1.713517
Cl2 C17 1.712799
Cl3 C18 1.716766
S4 P5 1.908655
P5 O7 1.579582
P5 O8 1.650124
P5 O6 1.587183
O6 C10 1.445740
O7 C11 1.454052
O8 C12 1.339733
N9 C12 1.309712
N9 C18 1.313495
C10 H20 1.087909
C10 H19 1.090938
C10 C13 1.508289
C11 H22 1.090726
C11 C14 1.506381
C11 H21 1.088569
C12 C15 1.394360
C13 H24 1.089506
C13 H23 1.090304
C13 H25 1.089848
C14 H26 1.089524
C14 H27 1.090322
C14 H28 1.089221
C15 C16 1.378435
C16 C17 1.386862
C16 H29 1.081655
C17 C18 1.386797

Solvation input

CPCM Dielectric -0.02262636Eh

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 -2750.37913776 Eh
Nuclear Repulsion 2148.94516244 Eh
Electronic Energy -4899.32430020 Eh
One Electron Energy -8067.66102235 Eh
Two Electron Energy 3168.33672216 Eh
Potential Energy -5494.72391465 Eh
Kinetic Energy 2744.34477689 Eh
Virial Ratio 2.00219883
Dispersion correction -0.015812809 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.15615 -36.33129 0.82486
y -2.10642 4.07986 1.97344
z 10.17997 -8.61346 1.56650
μ [Debye] 6.73877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37913776 Eh
Final Single Point Energy -2750.39495057
CPCM Dielectric -0.02262636 Eh
Nuclear Repulsion 2148.94516244 Eh
Dispersion correction -0.015812809 Eh

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