GENERAL INFO

Title: Chlorpyrifos_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385694
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 1.714068
Cl2 C17 1.713242
Cl3 C18 1.717594
S4 P5 1.912495
P5 O8 1.649053
P5 O7 1.585738
P5 O6 1.581517
O6 C10 1.444119
O7 C11 1.443131
O8 C12 1.338043
N9 C18 1.311669
N9 C12 1.309057
C10 H20 1.090707
C10 H19 1.090988
C10 C13 1.505776
C11 H22 1.091800
C11 H21 1.088546
C11 C14 1.508717
C12 C15 1.395281
C13 H24 1.089809
C13 H23 1.090111
C13 H25 1.090556
C14 H26 1.090736
C14 H27 1.090232
C14 H28 1.089930
C15 C16 1.378555
C16 H29 1.081807
C16 C17 1.388063
C17 C18 1.386533

Solvation input

CPCM Dielectric -0.01508630Eh

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 -2750.38974646 Eh
Nuclear Repulsion 2160.84234312 Eh
Electronic Energy -4911.23208958 Eh
One Electron Energy -8091.52951847 Eh
Two Electron Energy 3180.29742889 Eh
Potential Energy -5494.74284410 Eh
Kinetic Energy 2744.35309765 Eh
Virial Ratio 2.00219966
Dispersion correction -0.015967641 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.77811 -29.52321 0.25490
y -5.74696 6.41147 0.66451
z 4.04503 -3.33256 0.71247
μ [Debye] 2.55974

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.38974646 Eh
Final Single Point Energy -2750.4057141
CPCM Dielectric -0.0150863 Eh
Nuclear Repulsion 2160.84234312 Eh
Dispersion correction -0.015967641 Eh

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