GENERAL INFO

Title: Chlorpyrifos_CONF90_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385628
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 1.712817
Cl2 C17 1.712114
Cl3 C18 1.716925
S4 P5 1.913513
P5 O7 1.585975
P5 O6 1.582471
P5 O8 1.646232
O6 C10 1.448879
O7 C11 1.447945
O8 C12 1.346495
N9 C12 1.309139
N9 C18 1.312179
C10 H19 1.088500
C10 H20 1.091671
C10 C13 1.506471
C11 H22 1.091124
C11 H21 1.087648
C11 C14 1.508414
C12 C15 1.393809
C13 H25 1.089774
C13 H24 1.089296
C13 H23 1.090179
C14 H26 1.090238
C14 H28 1.089966
C14 H27 1.090352
C15 C16 1.379216
C16 C17 1.386511
C16 H29 1.081564
C17 C18 1.387062

Solvation input

CPCM Dielectric -0.02185441Eh

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 -2750.37702966 Eh
Nuclear Repulsion 2166.46505702 Eh
Electronic Energy -4916.84208668 Eh
One Electron Energy -8102.32436245 Eh
Two Electron Energy 3185.48227577 Eh
Potential Energy -5494.72060037 Eh
Kinetic Energy 2744.34357071 Eh
Virial Ratio 2.00219851
Dispersion correction -0.016650735 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.22062 -27.25693 -1.03631
y -9.15241 9.96003 0.80762
z -1.28093 1.37364 0.09271
μ [Debye] 3.34782

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37702966 Eh
Final Single Point Energy -2750.3936804
CPCM Dielectric -0.02185441 Eh
Nuclear Repulsion 2166.46505702 Eh
Dispersion correction -0.016650735 Eh

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