GENERAL INFO

Title: Profenofos_CONF521_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395666
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 1.880934
Cl2 C13 1.720040
S3 C8 1.836747
S3 P4 2.056681
P4 O5 1.628564
P4 O7 1.470414
P4 O6 1.600232
O5 C11 1.365406
O6 C12 1.435178
C8 C9 1.519060
C8 H19 1.091579
C8 H20 1.089097
C9 H22 1.094373
C9 C10 1.520320
C9 H21 1.089988
C10 H25 1.089640
C10 H24 1.090394
C10 H23 1.091596
C11 C13 1.389556
C11 C14 1.385919
C12 H26 1.089693
C12 H27 1.091564
C12 C15 1.512701
C13 C16 1.385622
C14 H28 1.081581
C14 C17 1.384845
C15 H30 1.090417
C15 H29 1.090140
C15 H31 1.089741
C16 C18 1.386163
C16 H32 1.080966
C17 C18 1.386142
C17 H33 1.080916

Total SCF energy

Value Units
Total Energy -4428.04555990 Eh
Nuclear Repulsion 2256.66564304 Eh
Electronic Energy -6684.71120294 Eh
One Electron Energy -10624.84263597 Eh
Two Electron Energy 3940.13143303 Eh
Potential Energy -8847.50337895 Eh
Kinetic Energy 4419.45781906 Eh
Virial Ratio 2.00194317
Dispersion correction -0.018174913 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -73.83255 73.35194 -0.48062
y -20.94093 21.09596 0.15503
z -1.42527 2.49317 1.06791
μ [Debye] 3.00261

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.0455599 Eh
Final Single Point Energy -4428.06373481
Nuclear Repulsion 2256.66564304 Eh
Dispersion correction -0.018174913 Eh

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