GENERAL INFO

Title: chlorthaldimethyl_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378548
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 1.712498
Cl2 C12 1.712896
Cl3 C13 1.712990
Cl4 C14 1.712358
O5 C17 1.435774
O5 C15 1.310641
O6 C18 1.435765
O6 C16 1.311077
O7 C15 1.201650
O8 C16 1.201888
C9 C11 1.386067
C9 C15 1.500656
C9 C13 1.386070
C10 C14 1.386137
C10 C16 1.500637
C10 C12 1.386382
C11 C12 1.389077
C13 C14 1.389107
C17 H19 1.088858
C17 H20 1.089152
C17 H21 1.084893
C18 H24 1.089349
C18 H22 1.085414
C18 H23 1.089264

Solvation input

CPCM Dielectric -0.02424155Eh

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 -2526.49242555 Eh
Nuclear Repulsion 1917.28363720 Eh
Electronic Energy -4443.77606275 Eh
One Electron Energy -7294.39492269 Eh
Two Electron Energy 2850.61885995 Eh
Potential Energy -5047.76632221 Eh
Kinetic Energy 2521.27389667 Eh
Virial Ratio 2.00206980
Dispersion correction -0.012434593 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00523 -0.00578 -0.00055
y 0.41594 -0.29291 0.12303
z 7.23369 -5.05223 2.18145
μ [Debye] 5.55363

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2526.49242555 Eh
Final Single Point Energy -2526.50486014
CPCM Dielectric -0.02424155 Eh
Nuclear Repulsion 1917.2836372 Eh
Dispersion correction -0.012434593 Eh

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