GENERAL INFO

Title: 24-D_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244791
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
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 C7 1.724079
Cl2 C12 1.730820
O3 C11 1.406887
O3 C6 1.341794
O4 C13 1.316935
O4 H19 0.970493
O5 C13 1.207693
C6 C7 1.398258
C6 C8 1.390109
C7 C9 1.381176
C8 C10 1.387862
C8 H14 1.081195
C9 C12 1.386818
C9 H17 1.081062
C10 C12 1.381784
C10 H18 1.080807
C11 C13 1.505448
C11 H16 1.096306
C11 H15 1.094807

Solvation input

CPCM Dielectric -0.02934076Eh

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 -1454.62902104 Eh
Nuclear Repulsion 939.47661374 Eh
Electronic Energy -2394.10563478 Eh
One Electron Energy -3865.86427185 Eh
Two Electron Energy 1471.75863707 Eh
Potential Energy -2905.75709617 Eh
Kinetic Energy 1451.12807513 Eh
Virial Ratio 2.00241257
Dispersion correction -0.007187261 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.36610 10.05033 -0.31577
y 7.66259 -7.13172 0.53086
z 1.08513 -1.10264 -0.01750
μ [Debye] 1.57064

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.62902104 Eh
CPCM Dielectric -0.02934076 Eh
Nuclear Repulsion 939.47661374 Eh
Dispersion correction -0.007187261 Eh

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