GENERAL INFO

Title: Profenofos_CONF709_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395464
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 1.883406
Cl2 C13 1.721261
S3 P4 2.058126
S3 C8 1.831032
P4 O7 1.475747
P4 O5 1.636858
P4 O6 1.580470
O5 C11 1.365056
O6 C12 1.452048
C8 H20 1.089453
C8 C9 1.516657
C8 H19 1.092417
C9 H22 1.090935
C9 C10 1.521407
C9 H21 1.092255
C10 H25 1.090351
C10 H23 1.091595
C10 H24 1.091450
C11 C14 1.384400
C11 C13 1.390011
C12 C15 1.506501
C12 H27 1.088809
C12 H26 1.091034
C13 C16 1.384827
C14 C17 1.385254
C14 H28 1.082398
C15 H31 1.088837
C15 H29 1.090666
C15 H30 1.090364
C16 C18 1.385930
C16 H32 1.081545
C17 C18 1.386043
C17 H33 1.081322

Solvation input

CPCM Dielectric -0.02365439Eh

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 -4428.06654374 Eh
Nuclear Repulsion 2245.86409342 Eh
Electronic Energy -6673.93063715 Eh
One Electron Energy -10603.94871335 Eh
Two Electron Energy 3930.01807620 Eh
Potential Energy -8847.49209692 Eh
Kinetic Energy 4419.42555318 Eh
Virial Ratio 2.00195523
Dispersion correction -0.018196287 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -78.94334 77.42327 -1.52007
y -17.66102 16.47594 -1.18508
z 12.50174 -10.54279 1.95895
μ [Debye] 6.98534

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06654374 Eh
Final Single Point Energy -4428.08474002
CPCM Dielectric -0.02365439 Eh
Nuclear Repulsion 2245.86409342 Eh
Dispersion correction -0.018196287 Eh

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