GENERAL INFO

Title: Naled_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381951
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H7Br2Cl2O4P
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 C10 1.949415
Br2 C11 1.927708
Cl3 C11 1.771539
Cl4 C11 1.758573
P5 O9 1.472489
P5 O6 1.625435
P5 O7 1.583468
P5 O8 1.577567
O6 C10 1.376880
O7 C12 1.433104
O8 C13 1.435392
C10 H14 1.095322
C10 C11 1.540869
C12 H15 1.090319
C12 H17 1.086845
C12 H16 1.089774
C13 H19 1.090064
C13 H20 1.086523
C13 H18 1.089660

Solvation input

CPCM Dielectric -0.01705487Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -6867.92189718 Eh
Nuclear Repulsion 2296.77107833 Eh
Electronic Energy -9164.69297551 Eh
One Electron Energy -14116.40666798 Eh
Two Electron Energy 4951.71369247 Eh
Potential Energy -13724.60375364 Eh
Kinetic Energy 6856.68185646 Eh
Virial Ratio 2.00163928
Dispersion correction -0.009925939 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -49.02022 47.65894 -1.36127
y -11.49267 11.88437 0.39169
z 4.73073 -5.04492 -0.31419
μ [Debye] 3.68798

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6867.92189718 Eh
Final Single Point Energy -6867.93182312
CPCM Dielectric -0.01705487 Eh
Nuclear Repulsion 2296.77107833 Eh
Dispersion correction -0.009925939 Eh

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