GENERAL INFO

Title: Chlorpyrifos_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385639
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 1.712335
Cl2 C17 1.711312
Cl3 C18 1.715796
S4 P5 1.911361
P5 O8 1.648711
P5 O7 1.579446
P5 O6 1.583179
O6 C10 1.448863
O7 C11 1.452527
O8 C12 1.351364
N9 C12 1.310809
N9 C18 1.310750
C10 C13 1.507494
C10 H19 1.088520
C10 H20 1.091454
C11 H22 1.089929
C11 H21 1.090881
C11 C14 1.505979
C12 C15 1.389797
C13 H24 1.090131
C13 H23 1.090000
C13 H25 1.089192
C14 H26 1.089707
C14 H28 1.089892
C14 H27 1.089821
C15 C16 1.381563
C16 C17 1.384703
C16 H29 1.081453
C17 C18 1.389275

Solvation input

CPCM Dielectric -0.02065923Eh

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 -2750.37939336 Eh
Nuclear Repulsion 2153.73809236 Eh
Electronic Energy -4904.11748571 Eh
One Electron Energy -8077.39782071 Eh
Two Electron Energy 3173.28033499 Eh
Potential Energy -5494.72393947 Eh
Kinetic Energy 2744.34454611 Eh
Virial Ratio 2.00219901
Dispersion correction -0.015719595 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.20662 -35.61450 0.59213
y -6.08754 7.22457 1.13703
z 7.30064 -5.55360 1.74704
μ [Debye] 5.50792

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37939336 Eh
Final Single Point Energy -2750.39511295
CPCM Dielectric -0.02065923 Eh
Nuclear Repulsion 2153.73809236 Eh
Dispersion correction -0.015719595 Eh

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