GENERAL INFO

Title: Chlorpyrifos_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385666
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 1.712851
Cl2 C17 1.712701
Cl3 C18 1.716544
S4 P5 1.913059
P5 O7 1.590695
P5 O6 1.587691
P5 O8 1.638712
O6 C10 1.446370
O7 C11 1.442201
O8 C12 1.341389
N9 C18 1.312872
N9 C12 1.307446
C10 H19 1.090673
C10 H20 1.088713
C10 C13 1.506191
C11 H22 1.088143
C11 H21 1.091330
C11 C14 1.508090
C12 C15 1.394901
C13 H25 1.090450
C13 H24 1.088841
C13 H23 1.089920
C14 H26 1.090196
C14 H28 1.091063
C14 H27 1.089893
C15 C16 1.378215
C16 C17 1.387688
C16 H29 1.081434
C17 C18 1.385885

Solvation input

CPCM Dielectric -0.01930127Eh

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 -2750.37605650 Eh
Nuclear Repulsion 2147.58534411 Eh
Electronic Energy -4897.96140061 Eh
One Electron Energy -8065.26195527 Eh
Two Electron Energy 3167.30055466 Eh
Potential Energy -5494.73122224 Eh
Kinetic Energy 2744.35516574 Eh
Virial Ratio 2.00219392
Dispersion correction -0.015972406 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.96989 -37.11246 0.85742
y -12.96148 13.02127 0.05979
z 3.94203 -2.93838 1.00365
μ [Debye] 3.35870

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.3760565 Eh
Final Single Point Energy -2750.39202891
CPCM Dielectric -0.01930127 Eh
Nuclear Repulsion 2147.58534411 Eh
Dispersion correction -0.015972406 Eh

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