GENERAL INFO

Title: Profenofos_CONF881_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395560
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 1.880873
Cl2 C13 1.719111
S3 P4 2.052717
S3 C8 1.837145
P4 O5 1.634549
P4 O6 1.598638
P4 O7 1.471127
O5 C11 1.365497
O6 C12 1.436537
C8 C9 1.520080
C8 H20 1.089537
C8 H19 1.088816
C9 C10 1.519656
C9 H22 1.093983
C9 H21 1.092694
C10 H25 1.089514
C10 H24 1.089856
C10 H23 1.090483
C11 C13 1.390385
C11 C14 1.386599
C12 H27 1.089648
C12 H26 1.091721
C12 C15 1.510907
C13 C16 1.386061
C14 H28 1.081503
C14 C17 1.384746
C15 H29 1.090117
C15 H31 1.090589
C15 H30 1.089171
C16 C18 1.385701
C16 H32 1.080912
C17 C18 1.386257
C17 H33 1.080802

Total SCF energy

Value Units
Total Energy -4428.04351446 Eh
Nuclear Repulsion 2285.10568321 Eh
Electronic Energy -6713.14919767 Eh
One Electron Energy -10681.62229101 Eh
Two Electron Energy 3968.47309334 Eh
Potential Energy -8847.50316362 Eh
Kinetic Energy 4419.45964916 Eh
Virial Ratio 2.00194229
Dispersion correction -0.019822738 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -67.96332 67.59517 -0.36815
y -20.14287 19.89302 -0.24984
z -5.57178 6.62834 1.05656
μ [Debye] 2.91397

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04351446 Eh
Final Single Point Energy -4428.06333719
Nuclear Repulsion 2285.10568321 Eh
Dispersion correction -0.019822738 Eh

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