GENERAL INFO

Title: Profenofos_CONF742_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395610
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 1.880403
Cl2 C13 1.718105
S3 C8 1.835524
S3 P4 2.074611
P4 O6 1.599211
P4 O5 1.622397
P4 O7 1.468446
O5 C11 1.359865
O6 C12 1.436032
C8 H19 1.089173
C8 C9 1.519830
C8 H20 1.088939
C9 C10 1.519835
C9 H21 1.094184
C9 H22 1.092780
C10 H24 1.089912
C10 H23 1.089615
C10 H25 1.089570
C11 C14 1.384732
C11 C13 1.390743
C12 H27 1.092688
C12 H26 1.092674
C12 C15 1.509080
C13 C16 1.384119
C14 C17 1.385306
C14 H28 1.081386
C15 H31 1.089175
C15 H30 1.089524
C15 H29 1.089897
C16 C18 1.385844
C16 H32 1.080759
C17 C18 1.386194
C17 H33 1.080814

Total SCF energy

Value Units
Total Energy -4428.04448922 Eh
Nuclear Repulsion 2259.84443455 Eh
Electronic Energy -6687.88892377 Eh
One Electron Energy -10631.26356093 Eh
Two Electron Energy 3943.37463716 Eh
Potential Energy -8847.51317481 Eh
Kinetic Energy 4419.46868559 Eh
Virial Ratio 2.00194046
Dispersion correction -0.017676673 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -79.38534 79.14713 -0.23822
y -8.63359 8.08323 -0.55036
z 0.42569 0.63609 1.06178
μ [Debye] 3.09954

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04448922 Eh
Final Single Point Energy -4428.06216589
Nuclear Repulsion 2259.84443455 Eh
Dispersion correction -0.017676673 Eh

Report data Creative Commons License
This HTML file Creative Commons License