GENERAL INFO

Title: Chlorpyrifos_CONF62_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385642
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 1.712996
Cl2 C17 1.712587
Cl3 C18 1.715509
S4 P5 1.912321
P5 O6 1.586852
P5 O7 1.582583
P5 O8 1.632326
O6 C10 1.443700
O7 C11 1.446495
O8 C12 1.344783
N9 C12 1.307996
N9 C18 1.312915
C10 H20 1.088159
C10 H19 1.091361
C10 C13 1.508577
C11 H22 1.091919
C11 C14 1.505041
C11 H21 1.090073
C12 C15 1.394408
C13 H25 1.090634
C13 H24 1.089928
C13 H23 1.089825
C14 H28 1.089675
C14 H27 1.090200
C14 H26 1.089808
C15 C16 1.378181
C16 C17 1.387164
C16 H29 1.081716
C17 C18 1.386049

Solvation input

CPCM Dielectric -0.02131950Eh

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 -2750.37832039 Eh
Nuclear Repulsion 2147.46707107 Eh
Electronic Energy -4897.84539145 Eh
One Electron Energy -8064.66726711 Eh
Two Electron Energy 3166.82187566 Eh
Potential Energy -5494.74662771 Eh
Kinetic Energy 2744.36830733 Eh
Virial Ratio 2.00218994
Dispersion correction -0.015264149 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.01419 -28.73555 -0.72137
y -9.91549 9.27411 -0.64138
z 1.41742 -0.80043 0.61699
μ [Debye] 2.91190

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37832039 Eh
Final Single Point Energy -2750.39358453
CPCM Dielectric -0.0213195 Eh
Nuclear Repulsion 2147.46707107 Eh
Dispersion correction -0.015264149 Eh

Report data Creative Commons License
This HTML file Creative Commons License