GENERAL INFO

Title: Profenofos_CONF217_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395509
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 1.883885
Cl2 C13 1.721830
S3 P4 2.062002
S3 C8 1.835030
P4 O5 1.632169
P4 O7 1.477701
P4 O6 1.585574
O5 C11 1.366326
O6 C12 1.451375
C8 H19 1.091614
C8 C9 1.518497
C8 H20 1.089042
C9 H21 1.092771
C9 H22 1.094157
C9 C10 1.518645
C10 H25 1.090654
C10 H23 1.092054
C10 H24 1.090622
C11 C13 1.390491
C11 C14 1.384342
C12 H26 1.091681
C12 H27 1.089260
C12 C15 1.507325
C13 C16 1.386138
C14 C17 1.384844
C14 H28 1.082025
C15 H29 1.089307
C15 H30 1.091152
C15 H31 1.090345
C16 H32 1.081723
C16 C18 1.386255
C17 H33 1.081311
C17 C18 1.386098

Solvation input

CPCM Dielectric -0.02054512Eh

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 -4428.06646205 Eh
Nuclear Repulsion 2236.00152873 Eh
Electronic Energy -6664.06799078 Eh
One Electron Energy -10584.70805290 Eh
Two Electron Energy 3920.64006211 Eh
Potential Energy -8847.47785555 Eh
Kinetic Energy 4419.41139350 Eh
Virial Ratio 2.00195842
Dispersion correction -0.017465855 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.86135 82.77576 -1.08559
y -17.00823 16.41065 -0.59758
z -0.02827 0.64856 0.62029
μ [Debye] 3.52235

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06646205 Eh
Final Single Point Energy -4428.08392791
CPCM Dielectric -0.02054512 Eh
Nuclear Repulsion 2236.00152873 Eh
Dispersion correction -0.017465855 Eh

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