GENERAL INFO

Title: Chlorpyrifos_CONF38_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385716
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 1.711500
Cl2 C17 1.709931
Cl3 C18 1.714086
S4 P5 1.912121
P5 O7 1.581355
P5 O6 1.584288
P5 O8 1.653601
O6 C10 1.436810
O7 C11 1.436764
O8 C12 1.343962
N9 C12 1.310406
N9 C18 1.309628
C10 H19 1.089465
C10 C13 1.510115
C10 H20 1.091910
C11 H21 1.091139
C11 H22 1.089186
C11 C14 1.511480
C12 C15 1.391821
C13 H24 1.089310
C13 H23 1.089070
C13 H25 1.090369
C14 H26 1.089351
C14 H28 1.090377
C14 H27 1.087765
C15 C16 1.381022
C16 H29 1.080816
C16 C17 1.385540
C17 C18 1.391388

Total SCF energy

Value Units
Total Energy -2750.36955011 Eh
Nuclear Repulsion 2178.99954215 Eh
Electronic Energy -4929.36909226 Eh
One Electron Energy -8127.23523220 Eh
Two Electron Energy 3197.86613994 Eh
Potential Energy -5494.76497926 Eh
Kinetic Energy 2744.39542915 Eh
Virial Ratio 2.00217684
Dispersion correction -0.016702269 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.26423 -32.33669 -0.07246
y -10.44730 10.56273 0.11543
z 2.88810 -2.33769 0.55042
μ [Debye] 1.44131

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.36955011 Eh
Final Single Point Energy -2750.38625238
Nuclear Repulsion 2178.99954215 Eh
Dispersion correction -0.016702269 Eh

Report data Creative Commons License
This HTML file Creative Commons License