GENERAL INFO

Title: Chlorpyrifos_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385678
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 1.713859
Cl2 C17 1.713407
Cl3 C18 1.717611
S4 P5 1.910093
P5 O7 1.579807
P5 O6 1.586332
P5 O8 1.655689
O6 C10 1.445493
O7 C11 1.446387
O8 C12 1.337680
N9 C18 1.311615
N9 C12 1.309805
C10 H19 1.088786
C10 H20 1.089936
C10 C13 1.506874
C11 C14 1.508701
C11 H22 1.088603
C11 H21 1.090664
C12 C15 1.395333
C13 H25 1.090031
C13 H23 1.090256
C13 H24 1.090863
C14 H28 1.090614
C14 H27 1.089410
C14 H26 1.089939
C15 C16 1.379167
C16 C17 1.388056
C16 H29 1.081708
C17 C18 1.386844

Solvation input

CPCM Dielectric -0.01684547Eh

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 -2750.38826526 Eh
Nuclear Repulsion 2161.10181751 Eh
Electronic Energy -4911.49008277 Eh
One Electron Energy -8091.83434932 Eh
Two Electron Energy 3180.34426654 Eh
Potential Energy -5494.73002053 Eh
Kinetic Energy 2744.34175527 Eh
Virial Ratio 2.00220326
Dispersion correction -0.016248299 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.36064 -33.97645 0.38419
y -9.00156 9.61339 0.61183
z 10.25569 -8.19724 2.05845
μ [Debye] 5.54507

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.38826526 Eh
Final Single Point Energy -2750.40451356
CPCM Dielectric -0.01684547 Eh
Nuclear Repulsion 2161.10181751 Eh
Dispersion correction -0.016248299 Eh

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