GENERAL INFO

Title: Chlorpyrifos_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385635
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 1.713566
Cl2 C17 1.712717
Cl3 C18 1.716721
S4 P5 1.910811
P5 O7 1.580012
P5 O6 1.585963
P5 O8 1.654837
O6 C10 1.447338
O7 C11 1.448669
O8 C12 1.339923
N9 C18 1.312056
N9 C12 1.309574
C10 H19 1.088360
C10 H20 1.089626
C10 C13 1.506290
C11 C14 1.508167
C11 H22 1.087930
C11 H21 1.090152
C12 C15 1.394264
C13 H25 1.090019
C13 H23 1.089883
C13 H24 1.090494
C14 H28 1.090205
C14 H27 1.089331
C14 H26 1.089801
C15 C16 1.379006
C16 C17 1.387854
C16 H29 1.081607
C17 C18 1.386063

Solvation input

CPCM Dielectric -0.01969694Eh

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 -2750.37629034 Eh
Nuclear Repulsion 2160.86100239 Eh
Electronic Energy -4911.23729273 Eh
One Electron Energy -8091.42862900 Eh
Two Electron Energy 3180.19133627 Eh
Potential Energy -5494.72519063 Eh
Kinetic Energy 2744.34890030 Eh
Virial Ratio 2.00219629
Dispersion correction -0.016241977 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.36837 -34.00140 0.36697
y -9.06093 9.70376 0.64283
z 10.21357 -8.07352 2.14005
μ [Debye] 5.75577

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37629034 Eh
Final Single Point Energy -2750.39253231
CPCM Dielectric -0.01969694 Eh
Nuclear Repulsion 2160.86100239 Eh
Dispersion correction -0.016241977 Eh

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