GENERAL INFO

Title: 24-DB_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244734
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
Calculation type: Single point
Method:

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 1.725145
Cl2 C15 1.730605
O3 C7 1.429581
O3 C9 1.347910
O4 C10 1.329690
O4 H25 0.968806
O5 C10 1.209078
C6 C8 1.523482
C6 C7 1.519625
C6 H16 1.091911
C6 H17 1.090983
C7 H19 1.089992
C7 H18 1.089132
C8 C10 1.501033
C8 H20 1.095009
C8 H21 1.090459
C9 C11 1.396541
C9 C12 1.391588
C11 C13 1.383519
C12 C14 1.384855
C12 H22 1.081079
C13 C15 1.384780
C13 H23 1.081281
C14 C15 1.383738
C14 H24 1.080860

Solvation input

CPCM Dielectric -0.02549308Eh

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 -1533.26758633 Eh
Nuclear Repulsion 1249.54152034 Eh
Electronic Energy -2782.80910667 Eh
One Electron Energy -4590.32237788 Eh
Two Electron Energy 1807.51327122 Eh
Potential Energy -3062.61822343 Eh
Kinetic Energy 1529.35063710 Eh
Virial Ratio 2.00256118
Dispersion correction -0.014168300 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.80736 -18.97917 0.82819
y 3.78541 -3.78121 0.00420
z 2.84017 -2.44039 0.39978
μ [Debye] 2.33755

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.26758633 Eh
CPCM Dielectric -0.02549308 Eh
Nuclear Repulsion 1249.54152034 Eh
Dispersion correction -0.014168300 Eh

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