GENERAL INFO

Title: Chlorpyrifos_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385676
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 1.713393
Cl2 C17 1.712980
Cl3 C18 1.717295
S4 P5 1.913107
P5 O7 1.579411
P5 O6 1.583412
P5 O8 1.655984
O6 C10 1.448035
O7 C11 1.446324
O8 C12 1.337212
N9 C12 1.309295
N9 C18 1.310843
C10 H20 1.091639
C10 C13 1.505826
C10 H19 1.088679
C11 H21 1.090169
C11 C14 1.505118
C11 H22 1.089313
C12 C15 1.393768
C13 H24 1.090671
C13 H25 1.089318
C13 H23 1.089716
C14 H26 1.089995
C14 H27 1.090439
C14 H28 1.089474
C15 C16 1.379437
C16 H29 1.081764
C16 C17 1.387746
C17 C18 1.386950

Solvation input

CPCM Dielectric -0.01454795Eh

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 -2750.38949938 Eh
Nuclear Repulsion 2157.35336974 Eh
Electronic Energy -4907.74286912 Eh
One Electron Energy -8084.31496513 Eh
Two Electron Energy 3176.57209601 Eh
Potential Energy -5494.75635053 Eh
Kinetic Energy 2744.36685115 Eh
Virial Ratio 2.00219455
Dispersion correction -0.016000153 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.11512 -31.14812 -0.03299
y -11.22814 11.95258 0.72444
z 4.28478 -3.60058 0.68420
μ [Debye] 2.53421

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.38949938 Eh
Final Single Point Energy -2750.40549954
CPCM Dielectric -0.01454795 Eh
Nuclear Repulsion 2157.35336974 Eh
Dispersion correction -0.016000153 Eh

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