GENERAL INFO

Title: Chlorpyrifos_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385719
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 1.711376
Cl2 C17 1.711211
Cl3 C18 1.714445
S4 P5 1.896310
P5 O8 1.662189
P5 O7 1.584776
P5 O6 1.591921
O6 C10 1.437500
O7 C11 1.436764
O8 C12 1.330315
N9 C18 1.311777
N9 C12 1.309973
C10 H20 1.091463
C10 C13 1.508525
C10 H19 1.089779
C11 H22 1.092121
C11 H21 1.091996
C11 C14 1.509523
C12 C15 1.397348
C13 H25 1.089955
C13 H24 1.088727
C13 H23 1.089714
C14 H27 1.089201
C14 H26 1.089114
C14 H28 1.090057
C15 C16 1.378579
C16 C17 1.388706
C16 H29 1.081115
C17 C18 1.388134

Total SCF energy

Value Units
Total Energy -2750.37238347 Eh
Nuclear Repulsion 2154.51269210 Eh
Electronic Energy -4904.88507557 Eh
One Electron Energy -8078.15568317 Eh
Two Electron Energy 3173.27060759 Eh
Potential Energy -5494.75538668 Eh
Kinetic Energy 2744.38300321 Eh
Virial Ratio 2.00218241
Dispersion correction -0.015969154 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.84035 -32.76317 0.07717
y -5.89874 6.39376 0.49501
z 10.49849 -9.03600 1.46249
μ [Debye] 3.92941

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37238347 Eh
Final Single Point Energy -2750.38835263
Nuclear Repulsion 2154.5126921 Eh
Dispersion correction -0.015969154 Eh

Report data Creative Commons License
This HTML file Creative Commons License