GENERAL INFO

Title: Profenofos_CONF571_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395652
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 1.880644
Cl2 C13 1.719236
S3 C8 1.832708
S3 P4 2.069120
P4 O6 1.586778
P4 O5 1.634947
P4 O7 1.471087
O5 C11 1.361884
O6 C12 1.441064
C8 C9 1.517496
C8 H20 1.091491
C8 H19 1.089518
C9 H21 1.090094
C9 H22 1.092308
C9 C10 1.523171
C10 H24 1.090747
C10 H23 1.091396
C10 H25 1.089560
C11 C13 1.389978
C11 C14 1.385086
C12 H26 1.092404
C12 H27 1.090198
C12 C15 1.510190
C13 C16 1.385190
C14 C17 1.384393
C14 H28 1.081743
C15 H30 1.090490
C15 H29 1.088658
C15 H31 1.089502
C16 C18 1.385808
C16 H32 1.080830
C17 C18 1.386025
C17 H33 1.080604

Total SCF energy

Value Units
Total Energy -4428.04554186 Eh
Nuclear Repulsion 2239.88343168 Eh
Electronic Energy -6667.92897354 Eh
One Electron Energy -10591.58690297 Eh
Two Electron Energy 3923.65792943 Eh
Potential Energy -8847.51509167 Eh
Kinetic Energy 4419.46954980 Eh
Virial Ratio 2.00194050
Dispersion correction -0.017135099 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -69.79872 69.21726 -0.58146
y -8.58047 8.34834 -0.23213
z -0.23526 0.60948 0.37421
μ [Debye] 1.85397

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04554186 Eh
Final Single Point Energy -4428.06267696
Nuclear Repulsion 2239.88343168 Eh
Dispersion correction -0.017135099 Eh

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