GENERAL INFO

Title: chloroneb_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398389
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 1.725931
Cl2 C8 1.725930
O3 C5 1.341413
O3 C11 1.414623
O4 C6 1.341412
O4 C12 1.414627
C5 C9 1.390995
C5 C7 1.393798
C6 C10 1.390990
C6 C8 1.393805
C7 C10 1.384253
C8 C9 1.384247
C9 H13 1.081556
C10 H14 1.081555
C11 H16 1.093306
C11 H15 1.087721
C11 H17 1.093307
C12 H19 1.087721
C12 H18 1.093307
C12 H20 1.093303

Solvation input

CPCM Dielectric -0.01465275Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1380.56342376 Eh
Nuclear Repulsion 884.74567662 Eh
Electronic Energy -2265.30910038 Eh
One Electron Energy -3655.38958217 Eh
Two Electron Energy 1390.08048179 Eh
Potential Energy -2757.86712395 Eh
Kinetic Energy 1377.30370019 Eh
Virial Ratio 2.00236674
Dispersion correction -0.007311315 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00007 -0.00006 0.00000
y 0.00001 -0.00000 0.00000
z -0.00712 0.00597 -0.00115
μ [Debye] 0.00293

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1380.56342376 Eh
Final Single Point Energy -1380.57073508
CPCM Dielectric -0.01465275 Eh
Nuclear Repulsion 884.74567662 Eh
Dispersion correction -0.007311315 Eh

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