GENERAL INFO

Title: Profenofos_CONF187_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395732
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 1.880519
Cl2 C13 1.718310
S3 C8 1.830397
S3 P4 2.084433
P4 O7 1.469191
P4 O6 1.581707
P4 O5 1.638352
O5 C11 1.361180
O6 C12 1.436331
C8 C9 1.517736
C8 H20 1.091783
C8 H19 1.088649
C9 C10 1.522413
C9 H22 1.092136
C9 H21 1.090730
C10 H23 1.089528
C10 H25 1.090640
C10 H24 1.091154
C11 C13 1.390382
C11 C14 1.386519
C12 C15 1.510052
C12 H26 1.093852
C12 H27 1.090154
C13 C16 1.385924
C14 H28 1.081222
C14 C17 1.384232
C15 H29 1.089189
C15 H30 1.090276
C15 H31 1.089302
C16 H32 1.080845
C16 C18 1.385766
C17 H33 1.080738
C17 C18 1.386272

Total SCF energy

Value Units
Total Energy -4428.04517887 Eh
Nuclear Repulsion 2293.27540495 Eh
Electronic Energy -6721.32058382 Eh
One Electron Energy -10698.04762884 Eh
Two Electron Energy 3976.72704503 Eh
Potential Energy -8847.51207676 Eh
Kinetic Energy 4419.46689789 Eh
Virial Ratio 2.00194102
Dispersion correction -0.018623462 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -63.88161 63.54376 -0.33785
y -2.20700 2.18310 -0.02390
z -5.83171 6.59401 0.76230
μ [Debye] 2.12026

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04517887 Eh
Final Single Point Energy -4428.06380233
Nuclear Repulsion 2293.27540495 Eh
Dispersion correction -0.018623462 Eh

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