GENERAL INFO

Title: Chlorpyrifos_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385664
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 1.713366
Cl2 C17 1.712659
Cl3 C18 1.716240
S4 P5 1.909643
P5 O8 1.654818
P5 O7 1.579477
P5 O6 1.587254
O6 C10 1.447417
O7 C11 1.453013
O8 C12 1.338742
N9 C18 1.311801
N9 C12 1.308763
C10 H20 1.090196
C10 C13 1.505360
C10 H19 1.088869
C11 H22 1.088994
C11 H21 1.090750
C11 C14 1.506302
C12 C15 1.394201
C13 H25 1.090085
C13 H24 1.089592
C13 H23 1.089869
C14 H26 1.090083
C14 H27 1.089714
C14 H28 1.090570
C15 C16 1.378823
C16 C17 1.388376
C16 H29 1.081698
C17 C18 1.386120

Solvation input

CPCM Dielectric -0.01977427Eh

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 -2750.37738014 Eh
Nuclear Repulsion 2168.62776274 Eh
Electronic Energy -4919.00514288 Eh
One Electron Energy -8106.57784384 Eh
Two Electron Energy 3187.57270096 Eh
Potential Energy -5494.72032915 Eh
Kinetic Energy 2744.34294901 Eh
Virial Ratio 2.00219886
Dispersion correction -0.016644815 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.59577 -28.80316 -0.20739
y -4.03206 4.94558 0.91351
z 11.11616 -8.84170 2.27447
μ [Debye] 6.25236

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37738014 Eh
Final Single Point Energy -2750.39402495
CPCM Dielectric -0.01977427 Eh
Nuclear Repulsion 2168.62776274 Eh
Dispersion correction -0.016644815 Eh

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