GENERAL INFO

Title: Chlorpyrifos-methyl_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385729
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H7Cl3NO3PS
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 C11 1.713168
Cl2 C13 1.712464
Cl3 C14 1.717072
S4 P5 1.910442
P5 O7 1.587854
P5 O8 1.584120
P5 O6 1.649194
O6 C10 1.339669
O7 C15 1.435216
O8 C16 1.435521
N9 C10 1.309316
N9 C14 1.312988
C10 C11 1.393949
C11 C12 1.378347
C12 H17 1.081567
C12 C13 1.387772
C13 C14 1.386027
C15 H19 1.086306
C15 H18 1.089544
C15 H20 1.090218
C16 H21 1.087920
C16 H22 1.088509
C16 H23 1.086253

Solvation input

CPCM Dielectric -0.01643313Eh

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 -2671.73223179 Eh
Nuclear Repulsion 1839.89747931 Eh
Electronic Energy -4511.62971110 Eh
One Electron Energy -7345.53281077 Eh
Two Electron Energy 2833.90309967 Eh
Potential Energy -5337.85723958 Eh
Kinetic Energy 2666.12500779 Eh
Virial Ratio 2.00210314
Dispersion correction -0.011817263 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.84781 21.92944 0.08163
y -2.53642 3.62497 1.08855
z -3.89978 3.84855 -0.05124
μ [Debye] 2.77771

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2671.73223179 Eh
Final Single Point Energy -2671.74404905
CPCM Dielectric -0.01643313 Eh
Nuclear Repulsion 1839.89747931 Eh
Dispersion correction -0.011817263 Eh

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