GENERAL INFO

Title: Chlorpyrifos_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385660
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 1.712997
Cl2 C17 1.712798
Cl3 C18 1.716221
S4 P5 1.909370
P5 O8 1.652557
P5 O7 1.581345
P5 O6 1.587096
O6 C10 1.447201
O7 C11 1.452252
O8 C12 1.337896
N9 C18 1.312398
N9 C12 1.308572
C10 H20 1.090167
C10 C13 1.505530
C10 H19 1.088832
C11 H22 1.090248
C11 H21 1.090333
C11 C14 1.504913
C12 C15 1.394288
C13 H25 1.090037
C13 H24 1.089532
C13 H23 1.089903
C14 H27 1.089646
C14 H26 1.089377
C14 H28 1.089538
C15 C16 1.378252
C16 C17 1.388524
C16 H29 1.081589
C17 C18 1.385864

Solvation input

CPCM Dielectric -0.01991355Eh

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 -2750.37834935 Eh
Nuclear Repulsion 2153.78923813 Eh
Electronic Energy -4904.16758748 Eh
One Electron Energy -8076.87861583 Eh
Two Electron Energy 3172.71102835 Eh
Potential Energy -5494.72813775 Eh
Kinetic Energy 2744.34978840 Eh
Virial Ratio 2.00219672
Dispersion correction -0.015959807 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.27009 -32.40759 -0.13750
y -5.73463 6.60366 0.86903
z 10.64797 -8.31637 2.33160
μ [Debye] 6.33437

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37834935 Eh
Final Single Point Energy -2750.39430916
CPCM Dielectric -0.01991355 Eh
Nuclear Repulsion 2153.78923813 Eh
Dispersion correction -0.015959807 Eh

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