GENERAL INFO

Title: Profenofos_CONF731_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395455
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 1.883756
Cl2 C13 1.722129
S3 C8 1.841919
S3 P4 2.056385
P4 O6 1.589378
P4 O7 1.478160
P4 O5 1.627552
O5 C11 1.363146
O6 C12 1.447156
C8 C9 1.519011
C8 H20 1.089647
C8 H19 1.089119
C9 H21 1.093922
C9 H22 1.092701
C9 C10 1.518575
C10 H23 1.090751
C10 H25 1.090932
C10 H24 1.090428
C11 C14 1.385279
C11 C13 1.390258
C12 C15 1.508273
C12 H26 1.088500
C12 H27 1.091134
C13 C16 1.385585
C14 H28 1.082274
C14 C17 1.384654
C15 H29 1.090017
C15 H31 1.090798
C15 H30 1.090779
C16 H32 1.081638
C16 C18 1.386180
C17 C18 1.386088
C17 H33 1.081243

Solvation input

CPCM Dielectric -0.02147562Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.06526696 Eh
Nuclear Repulsion 2219.00568579 Eh
Electronic Energy -6647.07095275 Eh
One Electron Energy -10550.55303842 Eh
Two Electron Energy 3903.48208567 Eh
Potential Energy -8847.48825574 Eh
Kinetic Energy 4419.42298878 Eh
Virial Ratio 2.00195552
Dispersion correction -0.017389677 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.97468 82.74570 -1.22899
y -16.81992 17.19231 0.37239
z -3.18323 3.25266 0.06943
μ [Debye] 3.26885

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06526696 Eh
Final Single Point Energy -4428.08265664
CPCM Dielectric -0.02147562 Eh
Nuclear Repulsion 2219.00568579 Eh
Dispersion correction -0.017389677 Eh

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