GENERAL INFO

Title: Profenofos_CONF315_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395711
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 1.880808
Cl2 C13 1.717421
S3 C8 1.835926
S3 P4 2.060574
P4 O5 1.630454
P4 O6 1.599137
P4 O7 1.471163
O5 C11 1.366681
O6 C12 1.437646
C8 H19 1.090018
C8 C9 1.518965
C8 H20 1.091342
C9 H21 1.094199
C9 C10 1.519867
C9 H22 1.090114
C10 H23 1.091507
C10 H24 1.089536
C10 H25 1.090357
C11 C14 1.385222
C11 C13 1.390088
C12 H27 1.091558
C12 H26 1.089463
C12 C15 1.512173
C13 C16 1.385835
C14 C17 1.384378
C14 H28 1.081448
C15 H31 1.090203
C15 H29 1.089845
C15 H30 1.089656
C16 H32 1.080838
C16 C18 1.385431
C17 H33 1.080749
C17 C18 1.385967

Total SCF energy

Value Units
Total Energy -4428.04444659 Eh
Nuclear Repulsion 2242.02845097 Eh
Electronic Energy -6670.07289756 Eh
One Electron Energy -10595.94435334 Eh
Two Electron Energy 3925.87145578 Eh
Potential Energy -8847.51683936 Eh
Kinetic Energy 4419.47239277 Eh
Virial Ratio 2.00193961
Dispersion correction -0.017338960 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -76.62169 75.93781 -0.68388
y -19.20914 19.22609 0.01694
z 1.04482 -0.47835 0.56646
μ [Debye] 2.25758

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04444659 Eh
Final Single Point Energy -4428.06178555
Nuclear Repulsion 2242.02845097 Eh
Dispersion correction -0.017338960 Eh

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