GENERAL INFO

Title: Profenofos_CONF160_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395741
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 1.880340
Cl2 C13 1.719178
S3 P4 2.077015
S3 C8 1.831849
P4 O7 1.469752
P4 O5 1.630360
P4 O6 1.585851
O5 C11 1.362699
O6 C12 1.431235
C8 H19 1.091774
C8 C9 1.519464
C8 H20 1.088262
C9 H21 1.091659
C9 H22 1.094053
C9 C10 1.519525
C10 H24 1.089587
C10 H25 1.091274
C10 H23 1.089806
C11 C13 1.389631
C11 C14 1.386155
C12 C15 1.512289
C12 H27 1.089458
C12 H26 1.091561
C13 C16 1.385288
C14 H28 1.081008
C14 C17 1.384272
C15 H29 1.089219
C15 H30 1.088697
C15 H31 1.090560
C16 H32 1.080708
C16 C18 1.385242
C17 H33 1.080789
C17 C18 1.386434

Total SCF energy

Value Units
Total Energy -4428.04402682 Eh
Nuclear Repulsion 2256.92088653 Eh
Electronic Energy -6684.96491336 Eh
One Electron Energy -10625.53659277 Eh
Two Electron Energy 3940.57167941 Eh
Potential Energy -8847.50646885 Eh
Kinetic Energy 4419.46244203 Eh
Virial Ratio 2.00194177
Dispersion correction -0.017944637 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.62034 82.84972 -0.77062
y -12.80966 12.94926 0.13961
z -0.69511 1.25973 0.56462
μ [Debye] 2.45404

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04402682 Eh
Final Single Point Energy -4428.06197146
Nuclear Repulsion 2256.92088653 Eh
Dispersion correction -0.017944637 Eh

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