GENERAL INFO

Title: Profenofos_CONF146_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395343
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 1.883200
Cl2 C13 1.721087
S3 P4 2.069260
S3 C8 1.832593
P4 O7 1.478919
P4 O5 1.628214
P4 O6 1.580254
O5 C11 1.369988
O6 C12 1.447573
C8 H19 1.091154
C8 C9 1.516856
C8 H20 1.089192
C9 H21 1.091667
C9 H22 1.092284
C9 C10 1.521303
C10 H23 1.089991
C10 H24 1.091025
C10 H25 1.090936
C11 C13 1.389384
C11 C14 1.384173
C12 C15 1.505310
C12 H26 1.091317
C12 H27 1.088456
C13 C16 1.384859
C14 C17 1.385494
C14 H28 1.081616
C15 H30 1.089554
C15 H31 1.090129
C15 H29 1.089491
C16 C18 1.386477
C16 H32 1.081422
C17 C18 1.386574
C17 H33 1.081160

Solvation input

CPCM Dielectric -0.02555567Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.05634792 Eh
Nuclear Repulsion 2244.77865932 Eh
Electronic Energy -6672.83500724 Eh
One Electron Energy -10601.72456599 Eh
Two Electron Energy 3928.88955876 Eh
Potential Energy -8847.48588346 Eh
Kinetic Energy 4419.42953553 Eh
Virial Ratio 2.00195202
Dispersion correction -0.017438066 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -84.88938 84.01382 -0.87556
y -13.12250 13.15351 0.03101
z -4.02090 5.43517 1.41428
μ [Debye] 4.22867

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05634792 Eh
Final Single Point Energy -4428.07378599
CPCM Dielectric -0.02555567 Eh
Nuclear Repulsion 2244.77865932 Eh
Dispersion correction -0.017438066 Eh

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