GENERAL INFO

Title: 24-D_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378039
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
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 C7 1.723988
Cl2 C12 1.730220
O3 C6 1.346517
O3 C11 1.405831
O4 H19 0.970555
O4 C13 1.318815
O5 C13 1.206781
C6 C7 1.396908
C6 C8 1.389712
C7 C9 1.381875
C8 C10 1.387205
C8 H14 1.081403
C9 C12 1.386298
C9 H17 1.081026
C10 C12 1.381999
C10 H18 1.080703
C11 H16 1.093170
C11 H15 1.092037
C11 C13 1.512689

Solvation input

CPCM Dielectric -0.02771428Eh

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 -1454.62933957 Eh
Nuclear Repulsion 960.52810167 Eh
Electronic Energy -2415.15744124 Eh
One Electron Energy -3907.98563208 Eh
Two Electron Energy 1492.82819083 Eh
Potential Energy -2905.75659108 Eh
Kinetic Energy 1451.12725152 Eh
Virial Ratio 2.00241336
Dispersion correction -0.007953811 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.16248 10.66321 -0.49927
y 5.91868 -5.54330 0.37539
z 2.22287 -2.25106 -0.02818
μ [Debye] 1.58934

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.62933957 Eh
Final Single Point Energy -1454.63729338
CPCM Dielectric -0.02771428 Eh
Nuclear Repulsion 960.52810167 Eh
Dispersion correction -0.007953811 Eh

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