GENERAL INFO

Title: Chlorpyrifos_CONF59_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385645
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 1.713082
Cl2 C17 1.712265
Cl3 C18 1.715953
S4 P5 1.912817
P5 O6 1.582558
P5 O8 1.635300
P5 O7 1.586582
O6 C10 1.445354
O7 C11 1.447106
O8 C12 1.344713
N9 C12 1.308594
N9 C18 1.313360
C10 C13 1.508637
C10 H20 1.091529
C10 H19 1.087830
C11 C14 1.506508
C11 H21 1.091044
C11 H22 1.088625
C12 C15 1.394746
C13 H24 1.089910
C13 H23 1.090238
C13 H25 1.090052
C14 H26 1.089755
C14 H27 1.090285
C14 H28 1.089871
C15 C16 1.377838
C16 C17 1.387093
C16 H29 1.081573
C17 C18 1.385785

Solvation input

CPCM Dielectric -0.02099058Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2750.37677567 Eh
Nuclear Repulsion 2137.08389400 Eh
Electronic Energy -4887.46066967 Eh
One Electron Energy -8044.03646472 Eh
Two Electron Energy 3156.57579504 Eh
Potential Energy -5494.74124312 Eh
Kinetic Energy 2744.36446745 Eh
Virial Ratio 2.00219078
Dispersion correction -0.015148356 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.10145 -36.36237 -0.26091
y -13.95721 13.88306 -0.07415
z 6.25269 -5.31198 0.94072
μ [Debye] 2.48853

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37677567 Eh
Final Single Point Energy -2750.39192403
CPCM Dielectric -0.02099058 Eh
Nuclear Repulsion 2137.083894 Eh
Dispersion correction -0.015148356 Eh

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