GENERAL INFO

Title: Profenofos_CONF808_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395127
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 1.883290
Cl2 C13 1.720241
S3 C8 1.838962
S3 P4 2.049161
P4 O5 1.624981
P4 O6 1.590519
P4 O7 1.479928
O5 C11 1.373225
O6 C12 1.447100
C8 H19 1.089430
C8 C9 1.520335
C8 H20 1.088171
C9 C10 1.519622
C9 H21 1.092979
C9 H22 1.092488
C10 H23 1.090427
C10 H25 1.091453
C10 H24 1.089982
C11 C14 1.384191
C11 C13 1.389319
C12 H27 1.090662
C12 H26 1.088119
C12 C15 1.508798
C13 C16 1.386178
C14 C17 1.384947
C14 H28 1.081662
C15 H31 1.090217
C15 H29 1.090053
C15 H30 1.090278
C16 H32 1.081645
C16 C18 1.386498
C17 C18 1.386231
C17 H33 1.081054

Solvation input

CPCM Dielectric -0.02539408Eh

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 -4428.05463163 Eh
Nuclear Repulsion 2237.34345803 Eh
Electronic Energy -6665.39808967 Eh
One Electron Energy -10586.85071795 Eh
Two Electron Energy 3921.45262828 Eh
Potential Energy -8847.48340887 Eh
Kinetic Energy 4419.42877724 Eh
Virial Ratio 2.00195180
Dispersion correction -0.017743943 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -82.79326 82.04372 -0.74954
y -23.19224 22.63769 -0.55455
z 1.49057 0.19233 1.68290
μ [Debye] 4.89024

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05463163 Eh
Final Single Point Energy -4428.07237558
CPCM Dielectric -0.02539408 Eh
Nuclear Repulsion 2237.34345803 Eh
Dispersion correction -0.017743943 Eh

Report data Creative Commons License
This HTML file Creative Commons License