GENERAL INFO

Title: mcpb_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377774
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 1.736295
O2 C6 1.417564
O2 C8 1.346342
O3 H28 0.969415
O3 C14 1.330968
O4 C14 1.206717
C5 C7 1.531059
C5 H17 1.091116
C5 H16 1.091630
C5 C6 1.516336
C6 H18 1.096151
C6 H19 1.095260
C7 C14 1.501955
C7 H21 1.093886
C7 H20 1.088013
C8 C9 1.403590
C8 C10 1.389638
C9 C11 1.385979
C9 C12 1.497807
C10 H22 1.081794
C10 C13 1.389583
C11 H23 1.082632
C11 C15 1.388506
C12 H26 1.091736
C12 H24 1.091193
C12 H25 1.088879
C13 H27 1.081429
C13 C15 1.380146

Solvation input

CPCM Dielectric -0.02355487Eh

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 -1112.98975077 Eh
Nuclear Repulsion 1082.62018426 Eh
Electronic Energy -2195.60993503 Eh
One Electron Energy -3674.48766993 Eh
Two Electron Energy 1478.87773490 Eh
Potential Energy -2222.47853268 Eh
Kinetic Energy 1109.48878191 Eh
Virial Ratio 2.00315548
Dispersion correction -0.012542774 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.30073 -18.37270 1.92803
y -3.47072 2.10919 -1.36153
z -8.91417 8.82433 -0.08984
μ [Debye] 6.00377

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98975077 Eh
Final Single Point Energy -1113.00229354
CPCM Dielectric -0.02355487 Eh
Nuclear Repulsion 1082.62018426 Eh
Dispersion correction -0.012542774 Eh

Report data Creative Commons License
This HTML file Creative Commons License