GENERAL INFO

Title: Profenofos_CONF756_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395606
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 1.881157
Cl2 C13 1.720105
S3 P4 2.076577
S3 C8 1.836169
P4 O5 1.629839
P4 O7 1.468078
P4 O6 1.585343
O5 C11 1.360960
O6 C12 1.433365
C8 C9 1.520429
C8 H19 1.088843
C8 H20 1.088868
C9 H21 1.092593
C9 C10 1.521582
C9 H22 1.093259
C10 H24 1.089461
C10 H23 1.090474
C10 H25 1.090716
C11 C13 1.389529
C11 C14 1.385074
C12 H27 1.093586
C12 C15 1.511508
C12 H26 1.090106
C13 C16 1.384942
C14 H28 1.081413
C14 C17 1.384888
C15 H31 1.087964
C15 H30 1.090539
C15 H29 1.089326
C16 C18 1.385886
C16 H32 1.080795
C17 C18 1.386423
C17 H33 1.080699

Total SCF energy

Value Units
Total Energy -4428.04510868 Eh
Nuclear Repulsion 2249.49168486 Eh
Electronic Energy -6677.53679354 Eh
One Electron Energy -10610.53972450 Eh
Two Electron Energy 3933.00293096 Eh
Potential Energy -8847.51157459 Eh
Kinetic Energy 4419.46646591 Eh
Virial Ratio 2.00194110
Dispersion correction -0.016681646 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -72.10890 71.41964 -0.68926
y -7.20703 6.88640 -0.32063
z -4.03953 4.81617 0.77663
μ [Debye] 2.76232

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04510868 Eh
Final Single Point Energy -4428.06179032
Nuclear Repulsion 2249.49168486 Eh
Dispersion correction -0.016681646 Eh

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