GENERAL INFO

Title: Profenofos_CONF438_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395683
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 1.881273
Cl2 C13 1.718234
S3 C8 1.836666
S3 P4 2.059315
P4 O7 1.472042
P4 O5 1.630254
P4 O6 1.598693
O5 C11 1.365947
O6 C12 1.437177
C8 C9 1.519013
C8 H19 1.091701
C8 H20 1.089402
C9 H22 1.094315
C9 C10 1.519462
C9 H21 1.089742
C10 H25 1.089752
C10 H23 1.089224
C10 H24 1.091260
C11 C13 1.389781
C11 C14 1.384941
C12 H27 1.091188
C12 H26 1.089557
C12 C15 1.511972
C13 C16 1.386100
C14 H28 1.081472
C14 C17 1.384446
C15 H30 1.089766
C15 H29 1.090262
C15 H31 1.089483
C16 H32 1.080840
C16 C18 1.385951
C17 C18 1.386047
C17 H33 1.080679

Total SCF energy

Value Units
Total Energy -4428.04418797 Eh
Nuclear Repulsion 2244.06067408 Eh
Electronic Energy -6672.10486205 Eh
One Electron Energy -10600.04544416 Eh
Two Electron Energy 3927.94058211 Eh
Potential Energy -8847.51776298 Eh
Kinetic Energy 4419.47357501 Eh
Virial Ratio 2.00193928
Dispersion correction -0.017497612 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -80.82153 80.13203 -0.68950
y -18.50633 18.69685 0.19052
z -1.71211 2.19742 0.48530
μ [Debye] 2.19718

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04418797 Eh
Final Single Point Energy -4428.06168558
Nuclear Repulsion 2244.06067408 Eh
Dispersion correction -0.017497612 Eh

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