GENERAL INFO

Title: Chlorpyrifos_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385723
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 1.712401
Cl2 C17 1.711200
Cl3 C18 1.714096
S4 P5 1.896724
P5 O8 1.664680
P5 O7 1.581423
P5 O6 1.592885
O6 C10 1.438164
O7 C11 1.437912
O8 C12 1.330910
N9 C18 1.311607
N9 C12 1.310086
C10 H20 1.091463
C10 C13 1.508378
C10 H19 1.089765
C11 H22 1.090308
C11 H21 1.091954
C11 C14 1.510527
C12 C15 1.397190
C13 H25 1.090032
C13 H24 1.088794
C13 H23 1.089629
C14 H26 1.089195
C14 H27 1.088726
C14 H28 1.090617
C15 C16 1.378821
C16 C17 1.388594
C16 H29 1.081102
C17 C18 1.388150

Total SCF energy

Value Units
Total Energy -2750.37149579 Eh
Nuclear Repulsion 2170.10788607 Eh
Electronic Energy -4920.47938186 Eh
One Electron Energy -8109.30711681 Eh
Two Electron Energy 3188.82773495 Eh
Potential Energy -5494.75375565 Eh
Kinetic Energy 2744.38225986 Eh
Virial Ratio 2.00218236
Dispersion correction -0.016698628 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.80304 -28.83971 -0.03668
y -4.10039 4.65899 0.55860
z 11.11253 -9.66737 1.44516
μ [Debye] 3.93927

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37149579 Eh
Final Single Point Energy -2750.38819442
Nuclear Repulsion 2170.10788607 Eh
Dispersion correction -0.016698628 Eh

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