GENERAL INFO

Title: tridiphane_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365666
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H7Cl5O
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 C11 1.779160
Cl2 C11 1.775196
Cl3 C11 1.772588
Cl4 C14 1.730166
Cl5 C15 1.729963
O6 C7 1.416365
O6 C8 1.419995
C7 C8 1.459790
C7 C9 1.518841
C7 C10 1.494957
C8 H18 1.086332
C8 H17 1.086306
C9 H20 1.091962
C9 H19 1.093003
C9 C11 1.518658
C10 C13 1.389445
C10 C12 1.387253
C12 C15 1.385270
C12 H21 1.081823
C13 H22 1.082475
C13 C14 1.383162
C14 C16 1.386704
C15 C16 1.384504
C16 H23 1.081403

Solvation input

CPCM Dielectric -0.01467732Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2761.57129326 Eh
Nuclear Repulsion 1750.83009876 Eh
Electronic Energy -4512.40139202 Eh
One Electron Energy -7288.48280591 Eh
Two Electron Energy 2776.08141389 Eh
Potential Energy -5517.91106219 Eh
Kinetic Energy 2756.33976894 Eh
Virial Ratio 2.00189800
Dispersion correction -0.014306575 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.58089 1.19830 0.61740
y -4.09600 4.19211 0.09611
z 12.86203 -12.27491 0.58711
μ [Debye] 2.17932

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2761.57129326 Eh
Final Single Point Energy -2761.58559983
CPCM Dielectric -0.01467732 Eh
Nuclear Repulsion 1750.83009876 Eh
Dispersion correction -0.014306575 Eh

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