GENERAL INFO

Title: Profenofos_CONF842_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395569
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15BrClO3PS
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
Br1 C18 1.880568
Cl2 C13 1.719344
S3 P4 2.078671
S3 C8 1.833197
P4 O5 1.629861
P4 O7 1.467652
P4 O6 1.584873
O5 C11 1.363011
O6 C12 1.433450
C8 H19 1.088535
C8 H20 1.090013
C8 C9 1.520540
C9 C10 1.522614
C9 H22 1.092472
C9 H21 1.092472
C10 H25 1.089542
C10 H24 1.090513
C10 H23 1.090693
C11 C13 1.389409
C11 C14 1.385825
C12 C15 1.509577
C12 H26 1.093182
C12 H27 1.090182
C13 C16 1.385832
C14 H28 1.080972
C14 C17 1.383907
C15 H29 1.089754
C15 H30 1.090173
C15 H31 1.089472
C16 H32 1.080761
C16 C18 1.385634
C17 H33 1.080723
C17 C18 1.386267

Total SCF energy

Value Units
Total Energy -4428.04559832 Eh
Nuclear Repulsion 2222.47729513 Eh
Electronic Energy -6650.52289345 Eh
One Electron Energy -10556.58006159 Eh
Two Electron Energy 3906.05716814 Eh
Potential Energy -8847.51558567 Eh
Kinetic Energy 4419.46998735 Eh
Virial Ratio 2.00194042
Dispersion correction -0.015985366 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -82.66859 81.76599 -0.90260
y -10.85200 10.71655 -0.13544
z -0.32425 1.08272 0.75847
μ [Debye] 3.01641

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04559832 Eh
Final Single Point Energy -4428.06158369
Nuclear Repulsion 2222.47729513 Eh
Dispersion correction -0.015985366 Eh

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