GENERAL INFO

Title: barban_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370164
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H9Cl2NO2
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
Cl1 C9 1.734492
Cl2 C16 1.726788
O3 C13 1.367216
O3 C12 1.339290
O4 C12 1.207841
N5 H19 1.011434
N5 C6 1.398641
N5 C12 1.353880
C6 C8 1.398212
C6 C7 1.394023
C7 H17 1.076954
C7 C9 1.387416
C8 C10 1.381033
C8 H18 1.083414
C9 C11 1.382687
C10 C11 1.387370
C10 H20 1.081925
C11 H21 1.081003
C13 C14 1.331307
C13 H22 1.082764
C14 H25 1.085060
C14 C15 1.447590
C15 C16 1.331059
C15 H24 1.085141
C16 H23 1.082691

Solvation input

CPCM Dielectric -0.02300440Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1550.27052923 Eh
Nuclear Repulsion 1156.78901835 Eh
Electronic Energy -2707.05954758 Eh
One Electron Energy -4424.25119326 Eh
Two Electron Energy 1717.19164568 Eh
Potential Energy -3096.56893103 Eh
Kinetic Energy 1546.29840180 Eh
Virial Ratio 2.00256880
Dispersion correction -0.009071758 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.35276 -7.54095 1.81181
y -10.53471 10.02126 -0.51345
z 0.13686 -0.02982 0.10704
μ [Debye] 4.79435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1550.27052923 Eh
Final Single Point Energy -1550.27960099
CPCM Dielectric -0.0230044 Eh
Nuclear Repulsion 1156.78901835 Eh
Dispersion correction -0.009071758 Eh

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