GENERAL INFO

Title: Profenofos_CONF247_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395499
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 1.883555
Cl2 C13 1.720500
S3 P4 2.075947
S3 C8 1.835161
P4 O7 1.477417
P4 O6 1.584842
P4 O5 1.630186
O5 C11 1.365498
O6 C12 1.445900
C8 H20 1.091932
C8 H19 1.088056
C8 C9 1.516796
C9 H21 1.093844
C9 H22 1.092647
C9 C10 1.518766
C10 H24 1.091739
C10 H23 1.090671
C10 H25 1.090464
C11 C13 1.391186
C11 C14 1.384526
C12 C15 1.508005
C12 H27 1.091102
C12 H26 1.088424
C13 C16 1.386324
C14 C17 1.384867
C14 H28 1.081469
C15 H31 1.090018
C15 H29 1.090868
C15 H30 1.090138
C16 C18 1.386464
C16 H32 1.081794
C17 C18 1.385661
C17 H33 1.081265

Solvation input

CPCM Dielectric -0.02088777Eh

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 -4428.06479994 Eh
Nuclear Repulsion 2285.59845062 Eh
Electronic Energy -6713.66325056 Eh
One Electron Energy -10683.64416736 Eh
Two Electron Energy 3969.98091680 Eh
Potential Energy -8847.48599285 Eh
Kinetic Energy 4419.42119291 Eh
Virial Ratio 2.00195582
Dispersion correction -0.019239869 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -68.51815 67.38654 -1.13161
y -2.33848 1.21794 -1.12054
z 2.38975 -1.72148 0.66827
μ [Debye] 4.38984

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06479994 Eh
Final Single Point Energy -4428.08403981
CPCM Dielectric -0.02088777 Eh
Nuclear Repulsion 2285.59845062 Eh
Dispersion correction -0.019239869 Eh

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