GENERAL INFO

Title: Chlorpyrifos_CONF93_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385670
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 1.712870
Cl2 C17 1.712094
Cl3 C18 1.717472
S4 P5 1.910910
P5 O6 1.584529
P5 O7 1.584489
P5 O8 1.641768
O6 C10 1.444869
O7 C11 1.446414
O8 C12 1.349487
N9 C18 1.309825
N9 C12 1.309250
C10 H19 1.091047
C10 H20 1.088890
C10 C13 1.505655
C11 C14 1.506850
C11 H21 1.092197
C11 H22 1.088602
C12 C15 1.392623
C13 H25 1.089550
C13 H23 1.089929
C13 H24 1.091020
C14 H28 1.089742
C14 H27 1.090083
C14 H26 1.090802
C15 C16 1.381240
C16 C17 1.385495
C16 H29 1.081803
C17 C18 1.388925

Solvation input

CPCM Dielectric -0.01572848Eh

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 -2750.38636048 Eh
Nuclear Repulsion 2156.87958255 Eh
Electronic Energy -4907.26594303 Eh
One Electron Energy -8083.18733888 Eh
Two Electron Energy 3175.92139586 Eh
Potential Energy -5494.73905013 Eh
Kinetic Energy 2744.35268965 Eh
Virial Ratio 2.00219858
Dispersion correction -0.016188048 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.41459 -30.39438 -0.97979
y -10.05766 9.63739 -0.42026
z 2.03920 -1.36481 0.67440
μ [Debye] 3.20652

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.38636048 Eh
Final Single Point Energy -2750.40254853
CPCM Dielectric -0.01572848 Eh
Nuclear Repulsion 2156.87958255 Eh
Dispersion correction -0.016188048 Eh

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