GENERAL INFO

Title: Profenofos_CONF161_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395529
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 1.883805
Cl2 C13 1.721313
S3 P4 2.073145
S3 C8 1.834627
P4 O7 1.476451
P4 O5 1.625761
P4 O6 1.579643
O5 C11 1.364636
O6 C12 1.442686
C8 H19 1.091902
C8 C9 1.517706
C8 H20 1.088441
C9 H21 1.092668
C9 H22 1.093732
C9 C10 1.518157
C10 H25 1.090539
C10 H23 1.091731
C10 H24 1.091233
C11 C13 1.390181
C11 C14 1.384878
C12 H26 1.090665
C12 H27 1.088984
C12 C15 1.508381
C13 C16 1.385322
C14 H28 1.081788
C14 C17 1.385228
C15 H31 1.090208
C15 H29 1.088727
C15 H30 1.090891
C16 H32 1.081755
C16 C18 1.386569
C17 H33 1.081407
C17 C18 1.386484

Solvation input

CPCM Dielectric -0.02047374Eh

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 -4428.06548691 Eh
Nuclear Repulsion 2255.02361328 Eh
Electronic Energy -6683.08910019 Eh
One Electron Energy -10622.20256773 Eh
Two Electron Energy 3939.11346754 Eh
Potential Energy -8847.48075001 Eh
Kinetic Energy 4419.41526310 Eh
Virial Ratio 2.00195732
Dispersion correction -0.017950047 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.85833 83.00591 -0.85242
y -11.53251 11.58761 0.05509
z -1.42868 2.52625 1.09757
μ [Debye] 3.53512

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06548691 Eh
Final Single Point Energy -4428.08343696
CPCM Dielectric -0.02047374 Eh
Nuclear Repulsion 2255.02361328 Eh
Dispersion correction -0.017950047 Eh

Report data Creative Commons License
This HTML file Creative Commons License