GENERAL INFO

Title: Profenofos_CONF768_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395436
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 1.883675
Cl2 C13 1.721363
S3 P4 2.058784
S3 C8 1.840021
P4 O7 1.477696
P4 O5 1.632474
P4 O6 1.583948
O5 C11 1.366589
O6 C12 1.450206
C8 H19 1.088573
C8 C9 1.518942
C8 H20 1.089597
C9 H21 1.093136
C9 C10 1.519868
C9 H22 1.092355
C10 H23 1.090377
C10 H24 1.091815
C10 H25 1.091440
C11 C13 1.389893
C11 C14 1.384480
C12 H26 1.091416
C12 H27 1.089161
C12 C15 1.507507
C13 C16 1.385784
C14 C17 1.384990
C14 H28 1.082117
C15 H31 1.090813
C15 H29 1.090216
C15 H30 1.089381
C16 H32 1.081615
C16 C18 1.386303
C17 H33 1.081376
C17 C18 1.386138

Solvation input

CPCM Dielectric -0.02095589Eh

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 -4428.06557673 Eh
Nuclear Repulsion 2214.83761043 Eh
Electronic Energy -6642.90318716 Eh
One Electron Energy -10542.33840371 Eh
Two Electron Energy 3899.43521655 Eh
Potential Energy -8847.48593671 Eh
Kinetic Energy 4419.42035998 Eh
Virial Ratio 2.00195619
Dispersion correction -0.016201385 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -78.56570 77.42732 -1.13838
y -17.96750 17.31838 -0.64911
z 0.87426 -0.25836 0.61589
μ [Debye] 3.68041

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06557673 Eh
Final Single Point Energy -4428.08177812
CPCM Dielectric -0.02095589 Eh
Nuclear Repulsion 2214.83761043 Eh
Dispersion correction -0.016201385 Eh

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