GENERAL INFO

Title: 24-D_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378036
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 1.723499
Cl2 C12 1.730328
O3 C6 1.342090
O3 C11 1.405893
O4 H19 0.969751
O4 C13 1.325908
O5 C13 1.202825
C6 C7 1.397853
C6 C8 1.390044
C7 C9 1.381408
C8 C10 1.387869
C8 H14 1.081271
C9 C12 1.386844
C9 H17 1.081314
C10 C12 1.381784
C10 H18 1.081096
C11 C13 1.504473
C11 H16 1.095529
C11 H15 1.095437

Solvation input

CPCM Dielectric -0.03242572Eh

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 -1454.63030092 Eh
Nuclear Repulsion 937.48885321 Eh
Electronic Energy -2392.11915413 Eh
One Electron Energy -3862.24930432 Eh
Two Electron Energy 1470.13015020 Eh
Potential Energy -2905.75794142 Eh
Kinetic Energy 1451.12764050 Eh
Virial Ratio 2.00241375
Dispersion correction -0.007115007 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.78178 9.88797 -0.89381
y 9.91105 -7.56974 2.34131
z -0.27749 0.32210 0.04461
μ [Debye] 6.37106

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.63030092 Eh
Final Single Point Energy -1454.63741593
CPCM Dielectric -0.03242572 Eh
Nuclear Repulsion 937.48885321 Eh
Dispersion correction -0.007115007 Eh

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