GENERAL INFO

Title: Chlorpyrifos_CONF78_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385632
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 1.712359
Cl2 C17 1.711918
Cl3 C18 1.716298
S4 P5 1.914373
P5 O7 1.587236
P5 O6 1.582888
P5 O8 1.644598
O6 C10 1.445547
O7 C11 1.445788
O8 C12 1.347135
N9 C12 1.309350
N9 C18 1.312820
C10 H19 1.088018
C10 H20 1.090490
C10 C13 1.508190
C11 H22 1.091235
C11 H21 1.087996
C11 C14 1.507977
C12 C15 1.393323
C13 H25 1.089237
C13 H24 1.089522
C13 H23 1.090390
C14 H28 1.090374
C14 H27 1.090151
C14 H26 1.090499
C15 C16 1.379269
C16 C17 1.386219
C16 H29 1.081601
C17 C18 1.387576

Solvation input

CPCM Dielectric -0.02196643Eh

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 -2750.37469636 Eh
Nuclear Repulsion 2179.49219445 Eh
Electronic Energy -4929.86689081 Eh
One Electron Energy -8128.21590170 Eh
Two Electron Energy 3198.34901088 Eh
Potential Energy -5494.71533528 Eh
Kinetic Energy 2744.34063892 Eh
Virial Ratio 2.00219873
Dispersion correction -0.017127813 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.69431 -25.08999 -1.39568
y -6.90636 7.65093 0.74457
z -2.85039 2.91584 0.06545
μ [Debye] 4.02424

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37469636 Eh
Final Single Point Energy -2750.39182417
CPCM Dielectric -0.02196643 Eh
Nuclear Repulsion 2179.49219445 Eh
Dispersion correction -0.017127813 Eh

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