GENERAL INFO

Title: Chlorpyrifos_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385647
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 1.712931
Cl2 C17 1.712180
Cl3 C18 1.716426
S4 P5 1.913165
P5 O6 1.583302
P5 O7 1.583620
P5 O8 1.645252
O6 C10 1.445759
O7 C11 1.446181
O8 C12 1.341866
N9 C12 1.309381
N9 C18 1.313412
C10 H19 1.091177
C10 H20 1.087756
C10 C13 1.508721
C11 H22 1.091226
C11 H21 1.087651
C11 C14 1.508939
C12 C15 1.395592
C13 H23 1.090286
C13 H24 1.090061
C13 H25 1.089809
C14 H26 1.090350
C14 H27 1.090348
C14 H28 1.090215
C15 C16 1.377858
C16 C17 1.387399
C16 H29 1.081563
C17 C18 1.385808

Solvation input

CPCM Dielectric -0.02169038Eh

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 -2750.37775518 Eh
Nuclear Repulsion 2173.71646792 Eh
Electronic Energy -4924.09422309 Eh
One Electron Energy -8117.03008683 Eh
Two Electron Energy 3192.93586374 Eh
Potential Energy -5494.73555249 Eh
Kinetic Energy 2744.35779731 Eh
Virial Ratio 2.00219358
Dispersion correction -0.016473266 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.66358 -24.58752 -0.92394
y -6.32505 6.75165 0.42659
z -3.49420 3.41087 -0.08334
μ [Debye] 2.59537

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37775518 Eh
Final Single Point Energy -2750.39422844
CPCM Dielectric -0.02169038 Eh
Nuclear Repulsion 2173.71646792 Eh
Dispersion correction -0.016473266 Eh

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