GENERAL INFO

Title: Chlorpyrifos_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385697
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 1.714278
Cl2 C17 1.712965
Cl3 C18 1.717126
S4 P5 1.909323
P5 O6 1.582527
P5 O7 1.588394
P5 O8 1.645431
O6 C10 1.448597
O7 C11 1.445972
O8 C12 1.339300
N9 C18 1.311108
N9 C12 1.307886
C10 H20 1.091285
C10 H19 1.089583
C10 C13 1.507029
C11 H21 1.089305
C11 C14 1.506266
C11 H22 1.091733
C12 C15 1.394939
C13 H23 1.090110
C13 H24 1.090825
C13 H25 1.089352
C14 H27 1.090826
C14 H26 1.090052
C14 H28 1.089178
C15 C16 1.378758
C16 C17 1.387637
C16 H29 1.081744
C17 C18 1.386939

Solvation input

CPCM Dielectric -0.01822654Eh

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 -2750.38871941 Eh
Nuclear Repulsion 2157.51841072 Eh
Electronic Energy -4907.90713013 Eh
One Electron Energy -8084.79719144 Eh
Two Electron Energy 3176.89006131 Eh
Potential Energy -5494.73217028 Eh
Kinetic Energy 2744.34345087 Eh
Virial Ratio 2.00220281
Dispersion correction -0.016248204 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.79572 -32.01026 0.78545
y -3.28284 4.99044 1.70760
z 7.40934 -6.01959 1.38976
μ [Debye] 5.94165

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.38871941 Eh
Final Single Point Energy -2750.40496762
CPCM Dielectric -0.01822654 Eh
Nuclear Repulsion 2157.51841072 Eh
Dispersion correction -0.016248204 Eh

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