GENERAL INFO

Title: 24-DB_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244717
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 1.725335
Cl2 C15 1.731492
O3 C7 1.424139
O3 C9 1.336288
O4 C10 1.331872
O4 H25 0.969725
O5 C10 1.209043
C6 C8 1.520730
C6 C7 1.512881
C6 H16 1.091712
C6 H17 1.091255
C7 H19 1.094398
C7 H18 1.093337
C8 C10 1.501107
C8 H21 1.093838
C8 H20 1.093006
C9 C11 1.399386
C9 C12 1.391808
C11 C13 1.381439
C12 C14 1.387604
C12 H22 1.080974
C13 C15 1.386891
C13 H23 1.081266
C14 C15 1.382133
C14 H24 1.081002

Solvation input

CPCM Dielectric -0.02609847Eh

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 -1533.27366355 Eh
Nuclear Repulsion 1161.41246754 Eh
Electronic Energy -2694.68613109 Eh
One Electron Energy -4414.08280893 Eh
Two Electron Energy 1719.39667783 Eh
Potential Energy -3062.61838618 Eh
Kinetic Energy 1529.34472263 Eh
Virial Ratio 2.00256904
Dispersion correction -0.010511334 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.67698 -20.45552 1.22146
y -9.86772 9.36026 -0.50746
z 3.01298 -2.94274 0.07023
μ [Debye] 3.36673

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27366355 Eh
CPCM Dielectric -0.02609847 Eh
Nuclear Repulsion 1161.41246754 Eh
Dispersion correction -0.010511334 Eh

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