GENERAL INFO

Title: Chlorpyrifos_CONF69_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385636
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 1.712339
Cl2 C17 1.711210
Cl3 C18 1.716243
S4 P5 1.915416
P5 O8 1.639038
P5 O7 1.581663
P5 O6 1.586738
O6 C10 1.448721
O7 C11 1.445115
O8 C12 1.354187
N9 C12 1.309609
N9 C18 1.310770
C10 H19 1.088692
C10 C13 1.505561
C10 H20 1.091268
C11 C14 1.504555
C11 H22 1.091377
C11 H21 1.090259
C12 C15 1.390785
C13 H24 1.090043
C13 H25 1.089401
C13 H23 1.089530
C14 H27 1.089327
C14 H28 1.089492
C14 H26 1.089376
C15 C16 1.381438
C16 H29 1.081735
C16 C17 1.384468
C17 C18 1.389491

Solvation input

CPCM Dielectric -0.01833515Eh

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 -2750.37729158 Eh
Nuclear Repulsion 2148.73209473 Eh
Electronic Energy -4899.10938631 Eh
One Electron Energy -8067.42610966 Eh
Two Electron Energy 3168.31672334 Eh
Potential Energy -5494.74246473 Eh
Kinetic Energy 2744.36517315 Eh
Virial Ratio 2.00219071
Dispersion correction -0.015107234 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 40.36343 -39.42516 0.93827
y -6.66152 7.20526 0.54374
z 0.18599 -0.20212 -0.01614
μ [Debye] 2.75673

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37729158 Eh
Final Single Point Energy -2750.39239881
CPCM Dielectric -0.01833515 Eh
Nuclear Repulsion 2148.73209473 Eh
Dispersion correction -0.015107234 Eh

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