GENERAL INFO

Title: Profenofos_CONF846_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395568
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 1.880652
Cl2 C13 1.719254
S3 C8 1.836453
S3 P4 2.054353
P4 O7 1.471434
P4 O6 1.599265
P4 O5 1.632495
O5 C11 1.364713
O6 C12 1.435623
C8 H20 1.088972
C8 H19 1.091388
C8 C9 1.519111
C9 H21 1.089543
C9 H22 1.094211
C9 C10 1.520046
C10 H23 1.090023
C10 H25 1.091367
C10 H24 1.089385
C11 C13 1.390036
C11 C14 1.385820
C12 H27 1.089644
C12 H26 1.091812
C12 C15 1.510790
C13 C16 1.385944
C14 C17 1.384407
C14 H28 1.081496
C15 H31 1.089507
C15 H29 1.088813
C15 H30 1.090177
C16 H32 1.080860
C16 C18 1.385952
C17 H33 1.080666
C17 C18 1.386163

Total SCF energy

Value Units
Total Energy -4428.04533641 Eh
Nuclear Repulsion 2276.49908818 Eh
Electronic Energy -6704.54442459 Eh
One Electron Energy -10664.49062906 Eh
Two Electron Energy 3959.94620447 Eh
Potential Energy -8847.51079037 Eh
Kinetic Energy 4419.46545397 Eh
Virial Ratio 2.00194138
Dispersion correction -0.018985611 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -62.90739 62.51903 -0.38837
y -22.87883 23.08644 0.20761
z -9.22765 10.18953 0.96188
μ [Debye] 2.68896

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04533641 Eh
Final Single Point Energy -4428.06432202
Nuclear Repulsion 2276.49908818 Eh
Dispersion correction -0.018985611 Eh

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