GENERAL INFO

Title: Profenofos_CONF824_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395575
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 1.881482
Cl2 C13 1.716467
S3 C8 1.832160
S3 P4 2.064540
P4 O5 1.624204
P4 O7 1.475104
P4 O6 1.592789
O5 C11 1.365621
O6 C12 1.435335
C8 H20 1.089579
C8 H19 1.091432
C8 C9 1.517803
C9 H21 1.092329
C9 C10 1.522747
C9 H22 1.090154
C10 H25 1.091177
C10 H23 1.089549
C10 H24 1.090761
C11 C14 1.385664
C11 C13 1.390425
C12 H26 1.089297
C12 C15 1.512417
C12 H27 1.091771
C13 C16 1.385889
C14 C17 1.385061
C14 H28 1.081306
C15 H31 1.089640
C15 H29 1.089326
C15 H30 1.090389
C16 C18 1.385839
C16 H32 1.080911
C17 C18 1.385940
C17 H33 1.080745

Total SCF energy

Value Units
Total Energy -4428.04566265 Eh
Nuclear Repulsion 2206.75014494 Eh
Electronic Energy -6634.79580760 Eh
One Electron Energy -10525.41365540 Eh
Two Electron Energy 3890.61784780 Eh
Potential Energy -8847.51284942 Eh
Kinetic Energy 4419.46718677 Eh
Virial Ratio 2.00194107
Dispersion correction -0.016374567 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.71934 82.80460 -0.91474
y -31.86590 31.71948 -0.14642
z -5.32769 5.00597 -0.32172
μ [Debye] 2.49262

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04566265 Eh
Final Single Point Energy -4428.06203722
Nuclear Repulsion 2206.75014494 Eh
Dispersion correction -0.016374567 Eh

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