GENERAL INFO

Title: Chlorpyrifos_CONF79_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385631
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 1.711472
Cl2 C17 1.711156
Cl3 C18 1.714967
S4 P5 1.909353
P5 O6 1.585577
P5 O7 1.588943
P5 O8 1.635054
O6 C10 1.446301
O7 C11 1.444788
O8 C12 1.356567
N9 C18 1.311433
N9 C12 1.309066
C10 H20 1.090643
C10 H19 1.091411
C10 C13 1.504742
C11 H22 1.091396
C11 H21 1.088158
C11 C14 1.507529
C12 C15 1.390555
C13 H23 1.089902
C13 H24 1.089886
C13 H25 1.090115
C14 H26 1.090384
C14 H27 1.090462
C14 H28 1.089602
C15 C16 1.381221
C16 H29 1.081730
C16 C17 1.385175
C17 C18 1.389200

Solvation input

CPCM Dielectric -0.01972338Eh

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 -2750.37751516 Eh
Nuclear Repulsion 2165.31122564 Eh
Electronic Energy -4915.68874080 Eh
One Electron Energy -8100.44800680 Eh
Two Electron Energy 3184.75926601 Eh
Potential Energy -5494.74083623 Eh
Kinetic Energy 2744.36332107 Eh
Virial Ratio 2.00219147
Dispersion correction -0.015630610 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.78449 -28.26771 -0.48322
y -9.44636 8.33158 -1.11478
z 2.20368 -1.52963 0.67404
μ [Debye] 3.53170

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37751516 Eh
Final Single Point Energy -2750.39314577
CPCM Dielectric -0.01972338 Eh
Nuclear Repulsion 2165.31122564 Eh
Dispersion correction -0.015630610 Eh

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