GENERAL INFO

Title: Dicofol_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352117
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H9Cl5O
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 C10 1.765592
Cl2 C10 1.782527
Cl3 C10 1.767468
Cl4 C19 1.730127
Cl5 C20 1.730576
O6 C7 1.399357
O6 H25 0.965224
C7 C10 1.574380
C7 C9 1.530769
C7 C8 1.530777
C8 C13 1.391026
C8 C11 1.393176
C9 C14 1.388971
C9 C12 1.396576
C11 C15 1.384329
C11 H21 1.081408
C12 H22 1.081602
C12 C16 1.382695
C13 C17 1.386917
C13 H23 1.081517
C14 C18 1.389489
C14 H24 1.078100
C15 H26 1.081181
C15 C19 1.385393
C16 C20 1.386186
C16 H27 1.081278
C17 C19 1.383451
C17 H28 1.081184
C18 C20 1.381351
C18 H29 1.081245

Solvation input

CPCM Dielectric -0.02004134Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2915.22200435 Eh
Nuclear Repulsion 2266.86455229 Eh
Electronic Energy -5182.08655665 Eh
One Electron Energy -8524.68570257 Eh
Two Electron Energy 3342.59914593 Eh
Potential Energy -5824.54643727 Eh
Kinetic Energy 2909.32443292 Eh
Virial Ratio 2.00202713
Dispersion correction -0.018331396 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.25324 -0.85789 -0.60465
y 8.78228 -8.98635 -0.20406
z 6.39106 -6.08247 0.30859
μ [Debye] 1.80176

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2915.22200435 Eh
Final Single Point Energy -2915.24033575
CPCM Dielectric -0.02004134 Eh
Nuclear Repulsion 2266.86455229 Eh
Dispersion correction -0.018331396 Eh

Report data Creative Commons License
This HTML file Creative Commons License