GENERAL INFO

Title: Profenofos_CONF90_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395364
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 1.883274
Cl2 C13 1.721098
S3 P4 2.070945
S3 C8 1.835016
P4 O7 1.476217
P4 O5 1.626687
P4 O6 1.581127
O5 C11 1.363993
O6 C12 1.443585
C8 H19 1.091785
C8 C9 1.517482
C8 H20 1.088661
C9 H21 1.092455
C9 H22 1.093746
C9 C10 1.518230
C10 H25 1.090486
C10 H24 1.091137
C10 H23 1.091810
C11 C13 1.389936
C11 C14 1.384829
C12 C15 1.507756
C12 H26 1.089351
C12 H27 1.092533
C13 C16 1.385066
C14 H28 1.081736
C14 C17 1.385104
C15 H30 1.090810
C15 H31 1.089245
C15 H29 1.090076
C16 H32 1.081745
C16 C18 1.386472
C17 H33 1.081293
C17 C18 1.386488

Solvation input

CPCM Dielectric -0.02047094Eh

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 -4428.06800941 Eh
Nuclear Repulsion 2250.95344108 Eh
Electronic Energy -6679.02145049 Eh
One Electron Energy -10613.99403383 Eh
Two Electron Energy 3934.97258334 Eh
Potential Energy -8847.49086966 Eh
Kinetic Energy 4419.42286025 Eh
Virial Ratio 2.00195617
Dispersion correction -0.017677600 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -82.39565 81.51075 -0.88490
y -10.54925 10.22673 -0.32251
z -3.53361 4.69785 1.16424
μ [Debye] 3.80635

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06800941 Eh
Final Single Point Energy -4428.08568701
CPCM Dielectric -0.02047094 Eh
Nuclear Repulsion 2250.95344108 Eh
Dispersion correction -0.017677600 Eh

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