GENERAL INFO

Title: Profenofos_CONF670_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395624
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 1.880173
Cl2 C13 1.717320
S3 P4 2.060159
S3 C8 1.835320
P4 O5 1.627657
P4 O7 1.471221
P4 O6 1.598489
O5 C11 1.366644
O6 C12 1.437752
C8 H19 1.089891
C8 C9 1.519531
C8 H20 1.091255
C9 H21 1.094265
C9 C10 1.519806
C9 H22 1.090495
C10 H25 1.091498
C10 H23 1.089501
C10 H24 1.090297
C11 C13 1.389895
C11 C14 1.384670
C12 H27 1.089421
C12 C15 1.510765
C12 H26 1.093563
C13 C16 1.385779
C14 H28 1.081486
C14 C17 1.384413
C15 H29 1.090088
C15 H30 1.089756
C15 H31 1.088291
C16 H32 1.080842
C16 C18 1.385411
C17 C18 1.386219
C17 H33 1.080700

Total SCF energy

Value Units
Total Energy -4428.04496257 Eh
Nuclear Repulsion 2245.74615804 Eh
Electronic Energy -6673.79112061 Eh
One Electron Energy -10603.37537951 Eh
Two Electron Energy 3929.58425889 Eh
Potential Energy -8847.51818110 Eh
Kinetic Energy 4419.47321854 Eh
Virial Ratio 2.00193954
Dispersion correction -0.017286365 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -71.80425 71.12330 -0.68095
y -17.22557 17.20965 -0.01592
z -2.26750 2.80284 0.53533
μ [Debye] 2.20203

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04496257 Eh
Final Single Point Energy -4428.06224893
Nuclear Repulsion 2245.74615804 Eh
Dispersion correction -0.017286365 Eh

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