GENERAL INFO

Title: Chlorpyrifos_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385668
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 1.713208
Cl2 C17 1.712416
Cl3 C18 1.716667
S4 P5 1.914026
P5 O6 1.586612
P5 O7 1.583091
P5 O8 1.643417
O6 C10 1.448026
O7 C11 1.448399
O8 C12 1.342471
N9 C12 1.307881
N9 C18 1.311816
C10 H19 1.088672
C10 H20 1.091291
C10 C13 1.506311
C11 H22 1.091147
C11 H21 1.088438
C11 C14 1.506920
C12 C15 1.394146
C13 H25 1.089832
C13 H24 1.089696
C13 H23 1.090367
C14 H28 1.090169
C14 H27 1.089838
C14 H26 1.089076
C15 C16 1.379198
C16 H29 1.081537
C16 C17 1.387465
C17 C18 1.386125

Solvation input

CPCM Dielectric -0.01857512Eh

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 -2750.37699048 Eh
Nuclear Repulsion 2142.90870251 Eh
Electronic Energy -4893.28569299 Eh
One Electron Energy -8055.97929141 Eh
Two Electron Energy 3162.69359842 Eh
Potential Energy -5494.73295943 Eh
Kinetic Energy 2744.35596895 Eh
Virial Ratio 2.00219397
Dispersion correction -0.015407938 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.51877 -34.88137 0.63740
y -14.81660 15.29160 0.47499
z 2.26959 -1.50000 0.76959
μ [Debye] 2.81230

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37699048 Eh
Final Single Point Energy -2750.39239842
CPCM Dielectric -0.01857512 Eh
Nuclear Repulsion 2142.90870251 Eh
Dispersion correction -0.015407938 Eh

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