GENERAL INFO

Title: Profenofos_CONF764_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395438
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 1.883766
Cl2 C13 1.721299
S3 P4 2.055656
S3 C8 1.836213
P4 O6 1.589717
P4 O5 1.631331
P4 O7 1.478345
O5 C11 1.369260
O6 C12 1.448382
C8 C9 1.517147
C8 H20 1.090090
C8 H19 1.091599
C9 H22 1.090015
C9 H21 1.091829
C9 C10 1.521731
C10 H23 1.091505
C10 H25 1.090361
C10 H24 1.091364
C11 C13 1.389612
C11 C14 1.384864
C12 H27 1.088624
C12 H26 1.091034
C12 C15 1.507237
C13 C16 1.385871
C14 C17 1.384995
C14 H28 1.081973
C15 H30 1.089721
C15 H31 1.089702
C15 H29 1.090923
C16 C18 1.386438
C16 H32 1.081726
C17 C18 1.386320
C17 H33 1.081361

Solvation input

CPCM Dielectric -0.02075678Eh

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 -4428.06690996 Eh
Nuclear Repulsion 2245.24716626 Eh
Electronic Energy -6673.31407622 Eh
One Electron Energy -10603.05408435 Eh
Two Electron Energy 3929.74000813 Eh
Potential Energy -8847.48840536 Eh
Kinetic Energy 4419.42149540 Eh
Virial Ratio 2.00195623
Dispersion correction -0.017746038 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -68.31915 67.61701 -0.70215
y -19.10996 19.44162 0.33166
z -9.41334 10.19097 0.77763
μ [Debye] 2.79334

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06690996 Eh
Final Single Point Energy -4428.08465599
CPCM Dielectric -0.02075678 Eh
Nuclear Repulsion 2245.24716626 Eh
Dispersion correction -0.017746038 Eh

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