GENERAL INFO

Title: 24-D_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244797
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 1.724777
Cl2 C12 1.730837
O3 C11 1.403498
O3 C6 1.343744
O4 C13 1.318240
O4 H19 0.970370
O5 C13 1.204581
C6 C7 1.397357
C6 C8 1.389898
C7 C9 1.381684
C8 C10 1.387315
C8 H14 1.081837
C9 C12 1.386527
C9 H17 1.081211
C10 C12 1.381803
C10 H18 1.080921
C11 C13 1.514395
C11 H16 1.093381
C11 H15 1.092254

Solvation input

CPCM Dielectric -0.02323729Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
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 -1454.63430633 Eh
Nuclear Repulsion 960.56150140 Eh
Electronic Energy -2415.19580773 Eh
One Electron Energy -3908.02379970 Eh
Two Electron Energy 1492.82799197 Eh
Potential Energy -2905.77261882 Eh
Kinetic Energy 1451.13831249 Eh
Virial Ratio 2.00240914
Dispersion correction -0.007954104 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.15663 10.63298 -0.52364
y 5.90772 -5.55069 0.35703
z 2.23486 -2.26595 -0.03109
μ [Debye] 1.61286

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.63430633 Eh
CPCM Dielectric -0.02323729 Eh
Nuclear Repulsion 960.5615014 Eh
Dispersion correction -0.007954104 Eh

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