GENERAL INFO

Title: Profenofos_CONF726_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395615
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 1.880789
Cl2 C13 1.719276
S3 P4 2.053829
S3 C8 1.835695
P4 O7 1.470636
P4 O6 1.598690
P4 O5 1.633763
O5 C11 1.366017
O6 C12 1.436049
C8 H19 1.091640
C8 C9 1.519183
C8 H20 1.089181
C9 H21 1.089581
C9 H22 1.094296
C9 C10 1.519927
C10 H25 1.090011
C10 H24 1.091582
C10 H23 1.089501
C11 C13 1.390144
C11 C14 1.385904
C12 H27 1.089507
C12 H26 1.091924
C12 C15 1.510920
C13 C16 1.386211
C14 C17 1.384504
C14 H28 1.081369
C15 H31 1.089860
C15 H29 1.088991
C15 H30 1.090626
C16 H32 1.080937
C16 C18 1.386062
C17 H33 1.080689
C17 C18 1.386050

Total SCF energy

Value Units
Total Energy -4428.04483691 Eh
Nuclear Repulsion 2283.37607271 Eh
Electronic Energy -6711.42090962 Eh
One Electron Energy -10678.24729625 Eh
Two Electron Energy 3966.82638663 Eh
Potential Energy -8847.51335275 Eh
Kinetic Energy 4419.46851584 Eh
Virial Ratio 2.00194058
Dispersion correction -0.019267824 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -62.88660 62.60106 -0.28554
y -22.19166 22.27642 0.08475
z -6.65618 7.66507 1.00889
μ [Debye] 2.67382

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04483691 Eh
Final Single Point Energy -4428.06410474
Nuclear Repulsion 2283.37607271 Eh
Dispersion correction -0.019267824 Eh

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