GENERAL INFO

Title: Chlorpyrifos_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385667
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 1.713496
Cl2 C17 1.712607
Cl3 C18 1.716421
S4 P5 1.910945
P5 O7 1.579429
P5 O6 1.587774
P5 O8 1.650650
O6 C10 1.446439
O7 C11 1.448839
O8 C12 1.340220
N9 C18 1.312289
N9 C12 1.309149
C10 H19 1.088560
C10 H20 1.089563
C10 C13 1.506189
C11 C14 1.507531
C11 H21 1.087917
C11 H22 1.090247
C12 C15 1.394141
C13 H24 1.089838
C13 H25 1.090522
C13 H23 1.089917
C14 H26 1.090237
C14 H27 1.089043
C14 H28 1.089516
C15 C16 1.379012
C16 C17 1.387853
C16 H29 1.081608
C17 C18 1.386046

Solvation input

CPCM Dielectric -0.01915634Eh

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 -2750.37585801 Eh
Nuclear Repulsion 2159.63114029 Eh
Electronic Energy -4910.00699830 Eh
One Electron Energy -8088.79661712 Eh
Two Electron Energy 3178.78961882 Eh
Potential Energy -5494.72243080 Eh
Kinetic Energy 2744.34657278 Eh
Virial Ratio 2.00219698
Dispersion correction -0.016106468 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.14078 -34.09236 0.04843
y -8.97071 10.18464 1.21393
z 10.30909 -8.36532 1.94378
μ [Debye] 5.82634

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37585801 Eh
Final Single Point Energy -2750.39196448
CPCM Dielectric -0.01915634 Eh
Nuclear Repulsion 2159.63114029 Eh
Dispersion correction -0.016106468 Eh

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