GENERAL INFO

Title: Profenofos_CONF331_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395710
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 1.880362
Cl2 C13 1.718723
S3 P4 2.069948
S3 C8 1.833586
P4 O7 1.471902
P4 O5 1.634592
P4 O6 1.587911
O5 C11 1.363910
O6 C12 1.440126
C8 H19 1.091748
C8 C9 1.518872
C8 H20 1.088090
C9 H22 1.093675
C9 H21 1.091280
C9 C10 1.519106
C10 H25 1.089543
C10 H24 1.091362
C10 H23 1.089499
C11 C13 1.389929
C11 C14 1.385063
C12 C15 1.512412
C12 H27 1.091651
C12 H26 1.088982
C13 C16 1.384884
C14 H28 1.081715
C14 C17 1.384906
C15 H29 1.090317
C15 H30 1.087939
C15 H31 1.089516
C16 C18 1.385442
C16 H32 1.080757
C17 H33 1.080846
C17 C18 1.386037

Total SCF energy

Value Units
Total Energy -4428.04529072 Eh
Nuclear Repulsion 2238.85613836 Eh
Electronic Energy -6666.90142908 Eh
One Electron Energy -10589.61689241 Eh
Two Electron Energy 3922.71546333 Eh
Potential Energy -8847.52112270 Eh
Kinetic Energy 4419.47583198 Eh
Virial Ratio 2.00193902
Dispersion correction -0.017212735 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.50114 82.78584 -0.71530
y -13.73888 13.39096 -0.34791
z 0.04186 0.20521 0.24707
μ [Debye] 2.11710

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04529072 Eh
Final Single Point Energy -4428.06250346
Nuclear Repulsion 2238.85613836 Eh
Dispersion correction -0.017212735 Eh

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