GENERAL INFO

Title: 24-DB_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377989
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
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 1.725080
Cl2 C15 1.731447
O3 C9 1.338940
O3 C7 1.424109
O4 H25 0.970075
O4 C10 1.329497
O5 C10 1.210683
C6 C7 1.515009
C6 H16 1.092254
C6 H17 1.091404
C6 C8 1.532827
C7 H18 1.092971
C7 H19 1.095578
C8 C10 1.501907
C8 H21 1.091895
C8 H20 1.088749
C9 C11 1.399179
C9 C12 1.391804
C11 C13 1.381447
C12 C14 1.387330
C12 H22 1.080776
C13 H23 1.080987
C13 C15 1.386638
C14 H24 1.080797
C14 C15 1.382018

Solvation input

CPCM Dielectric -0.02776251Eh

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 -1533.27135794 Eh
Nuclear Repulsion 1137.07029147 Eh
Electronic Energy -2670.34164940 Eh
One Electron Energy -4365.28182908 Eh
Two Electron Energy 1694.94017967 Eh
Potential Energy -3062.60922956 Eh
Kinetic Energy 1529.33787162 Eh
Virial Ratio 2.00257202
Dispersion correction -0.010068994 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.51834 -22.67900 1.83934
y -7.22060 6.77879 -0.44181
z 6.69697 -6.35805 0.33892
μ [Debye] 4.88478

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27135794 Eh
Final Single Point Energy -1533.28142693
CPCM Dielectric -0.02776251 Eh
Nuclear Repulsion 1137.07029147 Eh
Dispersion correction -0.010068994 Eh

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