GENERAL INFO

Title: 24-DB_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377986
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 1.725200
Cl2 C15 1.731304
O3 C9 1.339888
O3 C7 1.424130
O4 C10 1.330274
O4 H25 0.969537
O5 C10 1.209010
C6 H16 1.091756
C6 H17 1.091514
C6 C7 1.519653
C6 C8 1.520002
C7 H19 1.088384
C7 H18 1.094911
C8 C10 1.501359
C8 H21 1.093871
C8 H20 1.093578
C9 C11 1.399066
C9 C12 1.392046
C11 C13 1.381973
C12 C14 1.387153
C12 H22 1.080922
C13 H23 1.081253
C13 C15 1.386055
C14 H24 1.081035
C14 C15 1.382209

Solvation input

CPCM Dielectric -0.03027510Eh

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 -1533.27118882 Eh
Nuclear Repulsion 1143.52466850 Eh
Electronic Energy -2676.79585732 Eh
One Electron Energy -4378.10066486 Eh
Two Electron Energy 1701.30480754 Eh
Potential Energy -3062.61451645 Eh
Kinetic Energy 1529.34332763 Eh
Virial Ratio 2.00256833
Dispersion correction -0.010540034 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.04616 -20.81582 1.23034
y -9.53373 7.54033 -1.99340
z 8.42438 -7.41800 1.00638
μ [Debye] 6.48043

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27118882 Eh
Final Single Point Energy -1533.28172886
CPCM Dielectric -0.0302751 Eh
Nuclear Repulsion 1143.5246685 Eh
Dispersion correction -0.010540034 Eh

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