GENERAL INFO

Title: Chlorpyrifos_CONF64_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385640
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 1.712084
Cl2 C17 1.711558
Cl3 C18 1.716201
S4 P5 1.913688
P5 O8 1.637275
P5 O6 1.589966
P5 O7 1.587604
O6 C10 1.446629
O7 C11 1.443705
O8 C12 1.354009
N9 C18 1.311740
N9 C12 1.309684
C10 H20 1.088043
C10 H19 1.090647
C10 C13 1.506784
C11 H21 1.091549
C11 H22 1.087941
C11 C14 1.507697
C12 C15 1.391140
C13 H23 1.089784
C13 H24 1.090709
C13 H25 1.090834
C14 H26 1.090117
C14 H27 1.089721
C14 H28 1.090905
C15 C16 1.380609
C16 H29 1.081483
C16 C17 1.384866
C17 C18 1.389304

Solvation input

CPCM Dielectric -0.02268371Eh

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 -2750.37559225 Eh
Nuclear Repulsion 2185.35125329 Eh
Electronic Energy -4935.72684555 Eh
One Electron Energy -8140.18510726 Eh
Two Electron Energy 3204.45826171 Eh
Potential Energy -5494.72728676 Eh
Kinetic Energy 2744.35169451 Eh
Virial Ratio 2.00219502
Dispersion correction -0.017294061 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.94454 -33.54476 0.39978
y -3.11253 3.95965 0.84712
z 10.62260 -8.21004 2.41257
μ [Debye] 6.57826

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37559225 Eh
Final Single Point Energy -2750.39288631
CPCM Dielectric -0.02268371 Eh
Nuclear Repulsion 2185.35125329 Eh
Dispersion correction -0.017294061 Eh

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