GENERAL INFO

Title: Chlorpyrifos_CONF35_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385717
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 1.710439
Cl2 C17 1.710324
Cl3 C18 1.714127
S4 P5 1.909967
P5 O6 1.587360
P5 O7 1.590892
P5 O8 1.635173
O6 C10 1.433151
O7 C11 1.435548
O8 C12 1.348414
N9 C18 1.309390
N9 C12 1.308881
C10 H20 1.091791
C10 H19 1.093554
C10 C13 1.509413
C11 H22 1.092673
C11 H21 1.089529
C11 C14 1.510777
C12 C15 1.392673
C13 H25 1.089345
C13 H24 1.089870
C13 H23 1.089229
C14 H28 1.090555
C14 H27 1.089285
C14 H26 1.089214
C15 C16 1.381538
C16 H29 1.080843
C16 C17 1.384785
C17 C18 1.391747

Total SCF energy

Value Units
Total Energy -2750.37068641 Eh
Nuclear Repulsion 2164.13682925 Eh
Electronic Energy -4914.50751566 Eh
One Electron Energy -8097.67541855 Eh
Two Electron Energy 3183.16790289 Eh
Potential Energy -5494.76048320 Eh
Kinetic Energy 2744.38979679 Eh
Virial Ratio 2.00217931
Dispersion correction -0.015776406 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.79502 -34.23952 0.55550
y -9.29502 8.97926 -0.31577
z 5.94210 -5.42635 0.51575
μ [Debye] 2.08720

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37068641 Eh
Final Single Point Energy -2750.38646281
Nuclear Repulsion 2164.13682925 Eh
Dispersion correction -0.015776406 Eh

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