GENERAL INFO

Title: Chlorpyrifos_CONF67_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385638
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 1.713010
Cl2 C17 1.712249
Cl3 C18 1.715395
S4 P5 1.913208
P5 O7 1.582880
P5 O6 1.586226
P5 O8 1.637167
O6 C10 1.445306
O7 C11 1.445856
O8 C12 1.344297
N9 C18 1.313015
N9 C12 1.308280
C10 C13 1.505807
C10 H20 1.091045
C10 H19 1.090057
C11 H21 1.091176
C11 H22 1.087761
C11 C14 1.507976
C12 C15 1.394716
C13 H25 1.090357
C13 H24 1.090183
C13 H23 1.089926
C14 H26 1.089948
C14 H28 1.090561
C14 H27 1.089522
C15 C16 1.377833
C16 C17 1.387181
C16 H29 1.081470
C17 C18 1.385908

Solvation input

CPCM Dielectric -0.02128117Eh

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 -2750.37705558 Eh
Nuclear Repulsion 2134.37766269 Eh
Electronic Energy -4884.75471827 Eh
One Electron Energy -8038.60947801 Eh
Two Electron Energy 3153.85475974 Eh
Potential Energy -5494.74064160 Eh
Kinetic Energy 2744.36358602 Eh
Virial Ratio 2.00219121
Dispersion correction -0.014845159 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.24498 -33.75778 -0.51281
y -18.88214 18.12193 -0.76021
z 3.19559 -2.80047 0.39512
μ [Debye] 2.53800

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37705558 Eh
Final Single Point Energy -2750.39190074
CPCM Dielectric -0.02128117 Eh
Nuclear Repulsion 2134.37766269 Eh
Dispersion correction -0.014845159 Eh

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