GENERAL INFO

Title: mcpb_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377779
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H13ClO3
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 C15 1.735959
O2 C6 1.417558
O2 C8 1.346860
O3 H28 0.969468
O3 C14 1.328956
O4 C14 1.207073
C5 H16 1.091647
C5 H17 1.092148
C5 C6 1.516311
C5 C7 1.532210
C6 H18 1.096220
C6 H19 1.095831
C7 H20 1.090214
C7 H21 1.091024
C7 C14 1.502741
C8 C10 1.389721
C8 C9 1.404395
C9 C11 1.385609
C9 C12 1.497995
C10 C13 1.389927
C10 H22 1.081370
C11 H23 1.082677
C11 C15 1.388764
C12 H26 1.091341
C12 H25 1.088899
C12 H24 1.091517
C13 H27 1.081432
C13 C15 1.379550

Solvation input

CPCM Dielectric -0.02379041Eh

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 -1112.99115751 Eh
Nuclear Repulsion 1036.29036584 Eh
Electronic Energy -2149.28152336 Eh
One Electron Energy -3581.40625910 Eh
Two Electron Energy 1432.12473575 Eh
Potential Energy -2222.47485695 Eh
Kinetic Energy 1109.48369944 Eh
Virial Ratio 2.00316134
Dispersion correction -0.010911805 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.78005 -18.96308 1.81697
y 3.20756 -2.66588 0.54167
z 5.66668 -5.18442 0.48226
μ [Debye] 4.97269

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.99115751 Eh
Final Single Point Energy -1113.00206932
CPCM Dielectric -0.02379041 Eh
Nuclear Repulsion 1036.29036584 Eh
Dispersion correction -0.010911805 Eh

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