GENERAL INFO

Title: chloroneb_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398387
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H8Cl2O2
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 1.726240
Cl2 C8 1.726239
O3 C5 1.344262
O3 C11 1.417204
O4 C6 1.344262
O4 C12 1.417205
C5 C9 1.391001
C5 C7 1.393537
C6 C10 1.391001
C6 C8 1.393537
C7 C10 1.383985
C8 C9 1.383985
C9 H13 1.081340
C10 H14 1.081340
C11 H16 1.092578
C11 H15 1.087051
C11 H17 1.092578
C12 H20 1.092575
C12 H18 1.092581
C12 H19 1.087052

Solvation input

CPCM Dielectric -0.01745287Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -1380.55707423 Eh
Nuclear Repulsion 884.56507064 Eh
Electronic Energy -2265.12214487 Eh
One Electron Energy -3655.09095740 Eh
Two Electron Energy 1389.96881253 Eh
Potential Energy -2757.85337697 Eh
Kinetic Energy 1377.29630274 Eh
Virial Ratio 2.00236752
Dispersion correction -0.007303401 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00001 0.00001 -0.00000
y 0.00000 -0.00000 -0.00000
z -0.00533 0.00440 -0.00093
μ [Debye] 0.00236

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1380.55707423 Eh
Final Single Point Energy -1380.56437763
CPCM Dielectric -0.01745287 Eh
Nuclear Repulsion 884.56507064 Eh
Dispersion correction -0.007303401 Eh

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