GENERAL INFO

Title: 245-T_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377963
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 1.720893
Cl2 C10 1.718968
Cl3 C12 1.719770
O4 C7 1.337365
O4 C13 1.408085
O5 C14 1.316859
O5 H19 0.970526
O6 C14 1.207689
C7 C9 1.388254
C7 C8 1.398932
C8 C11 1.378438
C9 H15 1.081046
C9 C10 1.388068
C10 C12 1.385782
C11 C12 1.387783
C11 H16 1.081072
C13 C14 1.504946
C13 H18 1.094784
C13 H17 1.095673

Solvation input

CPCM Dielectric -0.02855938Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
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 -1914.23573789 Eh
Nuclear Repulsion 1167.97593072 Eh
Electronic Energy -3082.21166861 Eh
One Electron Energy -4956.57606269 Eh
Two Electron Energy 1874.36439408 Eh
Potential Energy -3824.34132156 Eh
Kinetic Energy 1910.10558367 Eh
Virial Ratio 2.00216226
Dispersion correction -0.007842602 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.30318 -14.69754 0.60564
y -4.16476 4.27316 0.10840
z 1.11502 -0.98220 0.13282
μ [Debye] 1.59991

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1914.23573789 Eh
Final Single Point Energy -1914.24358049
CPCM Dielectric -0.02855938 Eh
Nuclear Repulsion 1167.97593072 Eh
Dispersion correction -0.007842602 Eh

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