GENERAL INFO

Title: Chlorpyrifos_CONF73_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385677
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 1.712323
Cl2 C17 1.711833
Cl3 C18 1.717485
S4 P5 1.909155
P5 O7 1.588170
P5 O6 1.585559
P5 O8 1.637150
O6 C10 1.443032
O7 C11 1.446551
O8 C12 1.354056
N9 C18 1.309977
N9 C12 1.309429
C10 C13 1.507714
C10 H20 1.091638
C10 H19 1.088558
C11 C14 1.506789
C11 H21 1.091726
C11 H22 1.088538
C12 C15 1.391415
C13 H24 1.090035
C13 H23 1.090679
C13 H25 1.090810
C14 H26 1.090157
C14 H28 1.090708
C14 H27 1.089433
C15 C16 1.381527
C16 C17 1.385253
C16 H29 1.081609
C17 C18 1.389667

Solvation input

CPCM Dielectric -0.01595233Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2750.38749377 Eh
Nuclear Repulsion 2159.89859430 Eh
Electronic Energy -4910.28608807 Eh
One Electron Energy -8089.34593434 Eh
Two Electron Energy 3179.05984627 Eh
Potential Energy -5494.74660165 Eh
Kinetic Energy 2744.35910788 Eh
Virial Ratio 2.00219665
Dispersion correction -0.015911674 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.55518 -34.33316 -0.77798
y -13.64168 12.53043 -1.11125
z 6.24154 -5.62472 0.61682
μ [Debye] 3.78771

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.38749377 Eh
Final Single Point Energy -2750.40340544
CPCM Dielectric -0.01595233 Eh
Nuclear Repulsion 2159.8985943 Eh
Dispersion correction -0.015911674 Eh

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