GENERAL INFO

Title: Profenofos_CONF516_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395669
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 1.880391
Cl2 C13 1.720179
S3 C8 1.833152
S3 P4 2.058410
P4 O5 1.626904
P4 O6 1.600647
P4 O7 1.470710
O5 C11 1.364163
O6 C12 1.435419
C8 H20 1.089991
C8 H19 1.091518
C8 C9 1.518737
C9 H21 1.091904
C9 C10 1.522481
C9 H22 1.089480
C10 H23 1.089519
C10 H24 1.090826
C10 H25 1.091065
C11 C14 1.385747
C11 C13 1.389532
C12 H27 1.091451
C12 H26 1.089349
C12 C15 1.512504
C13 C16 1.385419
C14 C17 1.384878
C14 H28 1.081489
C15 H30 1.089442
C15 H29 1.090427
C15 H31 1.089643
C16 H32 1.080784
C16 C18 1.385815
C17 C18 1.386544
C17 H33 1.080767

Total SCF energy

Value Units
Total Energy -4428.04572094 Eh
Nuclear Repulsion 2258.56372233 Eh
Electronic Energy -6686.60944327 Eh
One Electron Energy -10628.59557887 Eh
Two Electron Energy 3941.98613560 Eh
Potential Energy -8847.50726780 Eh
Kinetic Energy 4419.46154685 Eh
Virial Ratio 2.00194236
Dispersion correction -0.018368880 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -72.76809 72.29695 -0.47114
y -17.27045 17.17957 -0.09088
z 0.30446 0.75013 1.05459
μ [Debye] 2.94496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04572094 Eh
Final Single Point Energy -4428.06408982
Nuclear Repulsion 2258.56372233 Eh
Dispersion correction -0.018368880 Eh

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