GENERAL INFO

Title: 24-DB_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377977
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 1.725809
Cl2 C15 1.731345
O3 C9 1.336703
O3 C7 1.423765
O4 C10 1.330806
O4 H25 0.969294
O5 C10 1.208445
C6 C8 1.529082
C6 C7 1.510562
C6 H17 1.090772
C6 H16 1.091726
C7 H18 1.095129
C7 H19 1.094070
C8 H20 1.092040
C8 H21 1.090102
C8 C10 1.503374
C9 C12 1.391792
C9 C11 1.399192
C11 C13 1.381443
C12 H22 1.080958
C12 C14 1.387301
C13 C15 1.386407
C13 H23 1.081117
C14 C15 1.382212
C14 H24 1.080852

Solvation input

CPCM Dielectric -0.02939495Eh

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 -1533.27177354 Eh
Nuclear Repulsion 1215.36193509 Eh
Electronic Energy -2748.63370863 Eh
One Electron Energy -4522.15262340 Eh
Two Electron Energy 1773.51891477 Eh
Potential Energy -3062.63167426 Eh
Kinetic Energy 1529.35990072 Eh
Virial Ratio 2.00255785
Dispersion correction -0.011963003 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.66259 -19.28166 0.38093
y -14.49379 12.17079 -2.32300
z -0.01460 0.32174 0.30715
μ [Debye] 6.03417

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27177354 Eh
Final Single Point Energy -1533.28373654
CPCM Dielectric -0.02939495 Eh
Nuclear Repulsion 1215.36193509 Eh
Dispersion correction -0.011963003 Eh

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