GENERAL INFO

Title: chlorthaldimethyl_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378547
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H6Cl4O4
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 1.712705
Cl2 C12 1.712560
Cl3 C13 1.712692
Cl4 C14 1.712720
O5 C15 1.310978
O5 C17 1.436028
O6 C18 1.436540
O6 C16 1.310831
O7 C15 1.201616
O8 C16 1.201523
C9 C11 1.385393
C9 C15 1.500858
C9 C13 1.385455
C10 C16 1.500536
C10 C14 1.385681
C10 C12 1.385407
C11 C12 1.388919
C13 C14 1.388463
C17 H19 1.085255
C17 H21 1.088746
C17 H20 1.088999
C18 H23 1.089123
C18 H22 1.085117
C18 H24 1.088990

Solvation input

CPCM Dielectric -0.02414522Eh

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 -2526.49312740 Eh
Nuclear Repulsion 1916.58438490 Eh
Electronic Energy -4443.07751230 Eh
One Electron Energy -7292.96792083 Eh
Two Electron Energy 2849.89040853 Eh
Potential Energy -5047.76679209 Eh
Kinetic Energy 2521.27366469 Eh
Virial Ratio 2.00207017
Dispersion correction -0.012546705 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.01120 0.01105 -0.00015
y 0.58924 -0.38088 0.20836
z -7.36852 5.13079 -2.23774
μ [Debye] 5.71248

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2526.4931274 Eh
Final Single Point Energy -2526.50567411
CPCM Dielectric -0.02414522 Eh
Nuclear Repulsion 1916.5843849 Eh
Dispersion correction -0.012546705 Eh

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