GENERAL INFO

Title: Chlorpyrifos_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385629
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 1.713347
Cl2 C17 1.712704
Cl3 C18 1.716633
S4 P5 1.909976
P5 O6 1.586623
P5 O7 1.579831
P5 O8 1.654613
O6 C10 1.446129
O7 C11 1.451515
O8 C12 1.340642
N9 C18 1.312130
N9 C12 1.309593
C10 H19 1.088460
C10 H20 1.089860
C10 C13 1.506410
C11 C14 1.506817
C11 H21 1.088575
C11 H22 1.090758
C12 C15 1.394430
C13 H25 1.090063
C13 H23 1.090061
C13 H24 1.090470
C14 H26 1.089899
C14 H27 1.090140
C14 H28 1.089527
C15 C16 1.378779
C16 C17 1.387981
C16 H29 1.081605
C17 C18 1.385825

Solvation input

CPCM Dielectric -0.01989080Eh

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 -2750.37743980 Eh
Nuclear Repulsion 2148.77265278 Eh
Electronic Energy -4899.15009259 Eh
One Electron Energy -8067.14247987 Eh
Two Electron Energy 3167.99238728 Eh
Potential Energy -5494.72209690 Eh
Kinetic Energy 2744.34465709 Eh
Virial Ratio 2.00219826
Dispersion correction -0.015934478 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.99157 -37.76608 0.22549
y -11.17424 11.90608 0.73183
z 9.67677 -7.48773 2.18905
μ [Debye] 5.89475

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.3774398 Eh
Final Single Point Energy -2750.39337428
CPCM Dielectric -0.0198908 Eh
Nuclear Repulsion 2148.77265278 Eh
Dispersion correction -0.015934478 Eh

Report data Creative Commons License
This HTML file Creative Commons License