GENERAL INFO

Title: 245-T_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377962
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 1.720346
Cl2 C10 1.718679
Cl3 C12 1.719713
O4 C7 1.337955
O4 C13 1.407054
O5 H19 0.969789
O5 C14 1.325431
O6 C14 1.202644
C7 C9 1.388016
C7 C8 1.398533
C8 C11 1.378676
C9 H15 1.081166
C9 C10 1.387935
C10 C12 1.385560
C11 C12 1.387645
C11 H16 1.081315
C13 C14 1.504601
C13 H18 1.095433
C13 H17 1.095287

Solvation input

CPCM Dielectric -0.03124129Eh

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 -1914.23695212 Eh
Nuclear Repulsion 1166.21438592 Eh
Electronic Energy -3080.45133804 Eh
One Electron Energy -4953.41302990 Eh
Two Electron Energy 1872.96169185 Eh
Potential Energy -3824.34404499 Eh
Kinetic Energy 1910.10709287 Eh
Virial Ratio 2.00216211
Dispersion correction -0.007775146 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.67370 -14.80543 0.86827
y -5.82503 4.05710 -1.76792
z 0.62352 -0.75198 -0.12845
μ [Debye] 5.01704

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1914.23695212 Eh
Final Single Point Energy -1914.24472727
CPCM Dielectric -0.03124129 Eh
Nuclear Repulsion 1166.21438592 Eh
Dispersion correction -0.007775146 Eh

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