GENERAL INFO

Title: Chlorpyrifos_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385726
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 1.710529
Cl2 C17 1.711565
Cl3 C18 1.714029
S4 P5 1.907453
P5 O7 1.592175
P5 O6 1.591159
P5 O8 1.638427
O6 C10 1.434978
O7 C11 1.429115
O8 C12 1.335152
N9 C18 1.312191
N9 C12 1.307973
C10 H19 1.092397
C10 H20 1.090191
C10 C13 1.508575
C11 H22 1.089369
C11 H21 1.092419
C11 C14 1.511918
C12 C15 1.397605
C13 H25 1.090723
C13 H24 1.087760
C13 H23 1.089350
C14 H26 1.090109
C14 H28 1.090631
C14 H27 1.089536
C15 C16 1.378853
C16 C17 1.387857
C16 H29 1.081064
C17 C18 1.388520

Total SCF energy

Value Units
Total Energy -2750.37022426 Eh
Nuclear Repulsion 2153.02971191 Eh
Electronic Energy -4903.39993617 Eh
One Electron Energy -8075.47613505 Eh
Two Electron Energy 3172.07619888 Eh
Potential Energy -5494.76951140 Eh
Kinetic Energy 2744.39928714 Eh
Virial Ratio 2.00217568
Dispersion correction -0.016055485 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.31810 -36.73613 0.58197
y -12.43565 12.48474 0.04909
z 3.78364 -3.13253 0.65110
μ [Debye] 2.22322

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37022426 Eh
Final Single Point Energy -2750.38627974
Nuclear Repulsion 2153.02971191 Eh
Dispersion correction -0.016055485 Eh

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