GENERAL INFO

Title: Chlorpyrifos_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385707
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 1.713545
Cl2 C17 1.712964
Cl3 C18 1.717108
S4 P5 1.912700
P5 O7 1.589596
P5 O6 1.586693
P5 O8 1.639288
O6 C10 1.443103
O7 C11 1.439460
O8 C12 1.338210
N9 C18 1.311945
N9 C12 1.307644
C10 H19 1.091282
C10 H20 1.089339
C10 C13 1.506740
C11 H22 1.088425
C11 H21 1.091546
C11 C14 1.508355
C12 C15 1.395372
C13 H25 1.090768
C13 H24 1.088488
C13 H23 1.090401
C14 H26 1.090667
C14 H28 1.091260
C14 H27 1.090190
C15 C16 1.378072
C16 C17 1.387876
C16 H29 1.081524
C17 C18 1.386313

Solvation input

CPCM Dielectric -0.01623466Eh

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 -2750.38756112 Eh
Nuclear Repulsion 2150.07537273 Eh
Electronic Energy -4900.46293384 Eh
One Electron Energy -8070.11554122 Eh
Two Electron Energy 3169.65260737 Eh
Potential Energy -5494.75318072 Eh
Kinetic Energy 2744.36561960 Eh
Virial Ratio 2.00219429
Dispersion correction -0.016033626 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.66665 -36.84817 0.81848
y -12.74159 12.79860 0.05701
z 3.98138 -3.01435 0.96703
μ [Debye] 3.22348

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.38756112 Eh
Final Single Point Energy -2750.40359474
CPCM Dielectric -0.01623466 Eh
Nuclear Repulsion 2150.07537273 Eh
Dispersion correction -0.016033626 Eh

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