GENERAL INFO

Title: Chlorpyrifos_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385654
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 1.713417
Cl2 C17 1.712789
Cl3 C18 1.714497
S4 P5 1.910169
P5 O7 1.584485
P5 O6 1.577261
P5 O8 1.648958
O6 C10 1.451407
O7 C11 1.446350
O8 C12 1.339499
N9 C12 1.309896
N9 C18 1.313402
C10 H19 1.090831
C10 C13 1.506508
C10 H20 1.088717
C11 H21 1.091720
C11 H22 1.088876
C11 C14 1.507222
C12 C15 1.393639
C13 H23 1.090224
C13 H25 1.089616
C13 H24 1.089835
C14 H26 1.090129
C14 H28 1.089559
C14 H27 1.090162
C15 C16 1.378111
C16 C17 1.387221
C16 H29 1.081560
C17 C18 1.386593

Solvation input

CPCM Dielectric -0.02294263Eh

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 -2750.37836883 Eh
Nuclear Repulsion 2133.66445994 Eh
Electronic Energy -4884.04282877 Eh
One Electron Energy -8037.12497941 Eh
Two Electron Energy 3153.08215064 Eh
Potential Energy -5494.74200356 Eh
Kinetic Energy 2744.36363473 Eh
Virial Ratio 2.00219167
Dispersion correction -0.015074671 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 41.46156 -40.77748 0.68408
y -5.71587 7.12886 1.41299
z 7.80933 -5.63745 2.17187
μ [Debye] 6.81161

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37836883 Eh
Final Single Point Energy -2750.3934435
CPCM Dielectric -0.02294263 Eh
Nuclear Repulsion 2133.66445994 Eh
Dispersion correction -0.015074671 Eh

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