GENERAL INFO

Title: 245-T_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377969
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H5Cl3O3
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 C8 1.721295
Cl2 C10 1.719271
Cl3 C12 1.719885
O4 C7 1.339635
O4 C13 1.401964
O5 C14 1.322332
O5 H19 0.970028
O6 C14 1.201203
C7 C8 1.397766
C7 C9 1.387980
C8 C11 1.379337
C9 H15 1.081160
C9 C10 1.387323
C10 C12 1.386386
C11 C12 1.386945
C11 H16 1.081279
C13 H18 1.091930
C13 C14 1.512868
C13 H17 1.094808

Solvation input

CPCM Dielectric -0.02422368Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
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 -1914.24296195 Eh
Nuclear Repulsion 1194.72969997 Eh
Electronic Energy -3108.97266192 Eh
One Electron Energy -5010.77655670 Eh
Two Electron Energy 1901.80389478 Eh
Potential Energy -3824.36025014 Eh
Kinetic Energy 1910.11728820 Eh
Virial Ratio 2.00215991
Dispersion correction -0.008534933 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.49003 -13.88784 1.60219
y -3.73385 2.75565 -0.97820
z -1.93589 1.03389 -0.90200
μ [Debye] 5.29371

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1914.24296195 Eh
Final Single Point Energy -1914.25149688
CPCM Dielectric -0.02422368 Eh
Nuclear Repulsion 1194.72969997 Eh
Dispersion correction -0.008534933 Eh

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