GENERAL INFO

Title: Profenofos_CONF776_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395430
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 1.883434
Cl2 C13 1.721408
S3 P4 2.055044
S3 C8 1.838520
P4 O6 1.590919
P4 O5 1.631940
P4 O7 1.479078
O5 C11 1.369087
O6 C12 1.448490
C8 H19 1.091764
C8 C9 1.517204
C8 H20 1.089248
C9 H21 1.090797
C9 H22 1.094178
C9 C10 1.518469
C10 H24 1.091335
C10 H23 1.090264
C10 H25 1.090796
C11 C14 1.384916
C11 C13 1.389918
C12 C15 1.506615
C12 H27 1.088964
C12 H26 1.090958
C13 C16 1.386023
C14 C17 1.385090
C14 H28 1.081929
C15 H31 1.090098
C15 H30 1.089857
C15 H29 1.090869
C16 H32 1.081855
C16 C18 1.386131
C17 H33 1.081247
C17 C18 1.386338

Solvation input

CPCM Dielectric -0.02082373Eh

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 -4428.06620921 Eh
Nuclear Repulsion 2245.15360051 Eh
Electronic Energy -6673.21980972 Eh
One Electron Energy -10602.87224702 Eh
Two Electron Energy 3929.65243730 Eh
Potential Energy -8847.48051768 Eh
Kinetic Energy 4419.41430848 Eh
Virial Ratio 2.00195770
Dispersion correction -0.017837388 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -72.41210 71.82226 -0.58985
y -19.06159 19.27855 0.21697
z -5.74109 6.59832 0.85723
μ [Debye] 2.70178

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06620921 Eh
Final Single Point Energy -4428.0840466
CPCM Dielectric -0.02082373 Eh
Nuclear Repulsion 2245.15360051 Eh
Dispersion correction -0.017837388 Eh

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