GENERAL INFO

Title: Chlorpyrifos_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385653
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 1.712130
Cl2 C17 1.711239
Cl3 C18 1.716857
S4 P5 1.909860
P5 O7 1.579156
P5 O6 1.587044
P5 O8 1.649269
O6 C10 1.444841
O7 C11 1.452425
O8 C12 1.351581
N9 C12 1.310388
N9 C18 1.310338
C10 H20 1.088083
C10 H19 1.091446
C10 C13 1.506803
C11 H21 1.090635
C11 C14 1.505048
C11 H22 1.089642
C12 C15 1.391777
C13 H24 1.089850
C13 H25 1.088881
C13 H23 1.090175
C14 H27 1.089817
C14 H28 1.089543
C14 H26 1.089981
C15 C16 1.381668
C16 H29 1.081754
C16 C17 1.384550
C17 C18 1.389198

Solvation input

CPCM Dielectric -0.01937397Eh

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 -2750.37642588 Eh
Nuclear Repulsion 2167.34762511 Eh
Electronic Energy -4917.72405099 Eh
One Electron Energy -8104.55588899 Eh
Two Electron Energy 3186.83183801 Eh
Potential Energy -5494.71829891 Eh
Kinetic Energy 2744.34187303 Eh
Virial Ratio 2.00219891
Dispersion correction -0.016123666 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.63830 -32.94804 0.69026
y -4.99367 5.65836 0.66468
z 8.80526 -7.49050 1.31475
μ [Debye] 4.13528

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37642588 Eh
Final Single Point Energy -2750.39254954
CPCM Dielectric -0.01937397 Eh
Nuclear Repulsion 2167.34762511 Eh
Dispersion correction -0.016123666 Eh

Report data Creative Commons License
This HTML file Creative Commons License