GENERAL INFO

Title: chloroneb_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398388
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 1.725546
Cl2 C8 1.725907
O3 C5 1.337088
O3 C11 1.415848
O4 C6 1.354991
O4 C12 1.423413
C5 C9 1.390148
C5 C7 1.399202
C6 C8 1.387687
C6 C10 1.389709
C7 C10 1.379534
C8 C9 1.387483
C9 H13 1.081316
C10 H14 1.082697
C11 H16 1.092836
C11 H15 1.087411
C11 H17 1.093043
C12 H19 1.088545
C12 H20 1.092802
C12 H18 1.092564

Solvation input

CPCM Dielectric -0.01377046Eh

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 -1380.55959811 Eh
Nuclear Repulsion 887.25791736 Eh
Electronic Energy -2267.81751547 Eh
One Electron Energy -3660.30354097 Eh
Two Electron Energy 1392.48602551 Eh
Potential Energy -2757.87086364 Eh
Kinetic Energy 1377.31126553 Eh
Virial Ratio 2.00235846
Dispersion correction -0.007744615 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.61950 1.62326 0.00377
y 2.95155 -2.19579 0.75576
z -4.29123 3.50768 -0.78354
μ [Debye] 2.76709

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1380.55959811 Eh
Final Single Point Energy -1380.56734272
CPCM Dielectric -0.01377046 Eh
Nuclear Repulsion 887.25791736 Eh
Dispersion correction -0.007744615 Eh

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