GENERAL INFO

Title: Chlorpyrifos_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385687
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 1.711708
Cl2 C17 1.711479
Cl3 C18 1.717639
S4 P5 1.909868
P5 O7 1.590725
P5 O6 1.587648
P5 O8 1.635752
O6 C10 1.444958
O7 C11 1.443618
O8 C12 1.354233
N9 C12 1.308525
N9 C18 1.309750
C10 H19 1.088513
C10 C13 1.507744
C10 H20 1.091586
C11 H21 1.087950
C11 H22 1.091068
C11 C14 1.507696
C12 C15 1.391582
C13 H24 1.090565
C13 H25 1.089838
C13 H23 1.090872
C14 H27 1.089108
C14 H26 1.089965
C14 H28 1.090524
C15 C16 1.381647
C16 C17 1.385348
C16 H29 1.081685
C17 C18 1.389594

Solvation input

CPCM Dielectric -0.01633107Eh

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 -2750.38715829 Eh
Nuclear Repulsion 2166.91895747 Eh
Electronic Energy -4917.30611576 Eh
One Electron Energy -8103.57519292 Eh
Two Electron Energy 3186.26907716 Eh
Potential Energy -5494.74222095 Eh
Kinetic Energy 2744.35506266 Eh
Virial Ratio 2.00219800
Dispersion correction -0.016032276 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.70473 -31.33705 -0.63232
y -12.62141 11.40680 -1.21460
z 5.42476 -4.97745 0.44731
μ [Debye] 3.66158

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.38715829 Eh
Final Single Point Energy -2750.40319057
CPCM Dielectric -0.01633107 Eh
Nuclear Repulsion 2166.91895747 Eh
Dispersion correction -0.016032276 Eh

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