GENERAL INFO

Title: Chlorpyrifos_CONF51_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385650
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 1.711756
Cl2 C17 1.711232
Cl3 C18 1.716265
S4 P5 1.915628
P5 O8 1.638282
P5 O7 1.582360
P5 O6 1.587075
O6 C10 1.447219
O7 C11 1.449105
O8 C12 1.354147
N9 C12 1.309807
N9 C18 1.311111
C10 H19 1.088735
C10 C13 1.505935
C10 H20 1.090951
C11 H21 1.088666
C11 C14 1.507127
C11 H22 1.092091
C12 C15 1.390351
C13 H24 1.089851
C13 H23 1.089891
C13 H25 1.090122
C14 H27 1.090092
C14 H28 1.090449
C14 H26 1.089541
C15 C16 1.381405
C16 C17 1.384493
C16 H29 1.081641
C17 C18 1.389278

Solvation input

CPCM Dielectric -0.01859338Eh

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 -2750.37694447 Eh
Nuclear Repulsion 2154.68539525 Eh
Electronic Energy -4905.06233972 Eh
One Electron Energy -8079.38976300 Eh
Two Electron Energy 3174.32742329 Eh
Potential Energy -5494.73381191 Eh
Kinetic Energy 2744.35686744 Eh
Virial Ratio 2.00219362
Dispersion correction -0.015552134 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 40.67136 -39.61307 1.05829
y -8.30787 8.71515 0.40728
z -1.32424 1.25095 -0.07329
μ [Debye] 2.88830

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37694447 Eh
Final Single Point Energy -2750.3924966
CPCM Dielectric -0.01859338 Eh
Nuclear Repulsion 2154.68539525 Eh
Dispersion correction -0.015552134 Eh

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