GENERAL INFO

Title: Chlorpyrifos_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385659
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 1.713356
Cl2 C17 1.712409
Cl3 C18 1.716259
S4 P5 1.911311
P5 O8 1.644086
P5 O6 1.582463
P5 O7 1.587230
O6 C10 1.446703
O7 C11 1.449086
O8 C12 1.338793
N9 C12 1.307833
N9 C18 1.312526
C10 H20 1.090700
C10 H19 1.088158
C10 C13 1.508236
C11 H21 1.088557
C11 C14 1.506726
C11 H22 1.090847
C12 C15 1.394521
C13 H24 1.089532
C13 H23 1.090332
C13 H25 1.089921
C14 H26 1.089706
C14 H27 1.090353
C14 H28 1.088763
C15 C16 1.378042
C16 C17 1.388000
C16 H29 1.081564
C17 C18 1.386300

Solvation input

CPCM Dielectric -0.02164903Eh

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 -2750.37577349 Eh
Nuclear Repulsion 2163.05984732 Eh
Electronic Energy -4913.43562081 Eh
One Electron Energy -8096.01977761 Eh
Two Electron Energy 3182.58415680 Eh
Potential Energy -5494.72557884 Eh
Kinetic Energy 2744.34980535 Eh
Virial Ratio 2.00219577
Dispersion correction -0.016612744 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.05955 -32.95891 1.10065
y -0.90447 2.73748 1.83301
z 5.28597 -4.16893 1.11704
μ [Debye] 6.13155

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37577349 Eh
Final Single Point Energy -2750.39238624
CPCM Dielectric -0.02164903 Eh
Nuclear Repulsion 2163.05984732 Eh
Dispersion correction -0.016612744 Eh

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