GENERAL INFO

Title: Dicofol_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352116
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 1.765775
Cl2 C10 1.773227
Cl3 C10 1.772632
Cl4 C19 1.729945
Cl5 C20 1.731106
O6 C7 1.402526
O6 H25 0.965303
C7 C9 1.530273
C7 C10 1.564383
C7 C8 1.536257
C8 C11 1.389673
C8 C13 1.397436
C9 C12 1.390659
C9 C14 1.392814
C11 C15 1.389286
C11 H21 1.077909
C12 C16 1.386813
C12 H22 1.080541
C13 H23 1.083828
C13 C17 1.382432
C14 H24 1.081544
C14 C18 1.384863
C15 C19 1.381274
C15 H26 1.081228
C16 C20 1.383934
C16 H27 1.081384
C17 C19 1.385792
C17 H28 1.081311
C18 H29 1.081335
C18 C20 1.385449

Solvation input

CPCM Dielectric -0.02278193Eh

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 -2915.22160905 Eh
Nuclear Repulsion 2267.31122778 Eh
Electronic Energy -5182.53283683 Eh
One Electron Energy -8525.63091993 Eh
Two Electron Energy 3343.09808310 Eh
Potential Energy -5824.54889267 Eh
Kinetic Energy 2909.32728362 Eh
Virial Ratio 2.00202601
Dispersion correction -0.018344162 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.66547 1.51303 -0.15243
y 9.68918 -8.95806 0.73112
z 6.31681 -5.74807 0.56875
μ [Debye] 2.38610

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2915.22160905 Eh
Final Single Point Energy -2915.23995321
CPCM Dielectric -0.02278193 Eh
Nuclear Repulsion 2267.31122778 Eh
Dispersion correction -0.018344162 Eh

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