GENERAL INFO

Title: Chlorpyrifos_CONF45_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385652
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 1.712407
Cl2 C17 1.711323
Cl3 C18 1.715940
S4 P5 1.913910
P5 O6 1.587746
P5 O7 1.582306
P5 O8 1.639360
O6 C10 1.445897
O7 C11 1.444249
O8 C12 1.352780
N9 C12 1.310266
N9 C18 1.311289
C10 C13 1.505633
C10 H19 1.090848
C10 H20 1.091863
C11 H22 1.087998
C11 C14 1.508043
C11 H21 1.091424
C12 C15 1.391034
C13 H24 1.089868
C13 H23 1.089795
C13 H25 1.089873
C14 H26 1.089659
C14 H28 1.090042
C14 H27 1.090411
C15 C16 1.381212
C16 C17 1.384369
C16 H29 1.081444
C17 C18 1.389545

Solvation input

CPCM Dielectric -0.01824679Eh

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 -2750.37787289 Eh
Nuclear Repulsion 2146.28844386 Eh
Electronic Energy -4896.66631675 Eh
One Electron Energy -8062.55339471 Eh
Two Electron Energy 3165.88707797 Eh
Potential Energy -5494.73918896 Eh
Kinetic Energy 2744.36131607 Eh
Virial Ratio 2.00219233
Dispersion correction -0.015137085 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 43.42770 -42.50105 0.92665
y -10.31025 10.91504 0.60480
z 1.64491 -1.59469 0.05023
μ [Debye] 2.81553

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37787289 Eh
Final Single Point Energy -2750.39300998
CPCM Dielectric -0.01824679 Eh
Nuclear Repulsion 2146.28844386 Eh
Dispersion correction -0.015137085 Eh

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