GENERAL INFO

Title: mcpb_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377780
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 1.735803
O2 C6 1.418749
O2 C8 1.346432
O3 C14 1.328416
O3 H28 0.969570
O4 C14 1.207913
C5 C6 1.516054
C5 H17 1.091835
C5 C7 1.533252
C5 H16 1.092776
C6 H19 1.096240
C6 H18 1.094052
C7 H20 1.089771
C7 H21 1.091492
C7 C14 1.502781
C8 C9 1.404226
C8 C10 1.389927
C9 C11 1.385828
C9 C12 1.497964
C10 C13 1.389903
C10 H22 1.081473
C11 H23 1.082756
C11 C15 1.388834
C12 H26 1.091574
C12 H24 1.089079
C12 H25 1.091559
C13 H27 1.081587
C13 C15 1.379699

Solvation input

CPCM Dielectric -0.02343547Eh

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 -1112.99074305 Eh
Nuclear Repulsion 1034.56285652 Eh
Electronic Energy -2147.55359957 Eh
One Electron Energy -3578.07874612 Eh
Two Electron Energy 1430.52514655 Eh
Potential Energy -2222.47232633 Eh
Kinetic Energy 1109.48158328 Eh
Virial Ratio 2.00316288
Dispersion correction -0.010841359 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.70180 -18.64718 2.05462
y 5.73169 -5.29972 0.43197
z 4.12586 -3.75562 0.37023
μ [Debye] 5.41895

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.99074305 Eh
Final Single Point Energy -1113.00158441
CPCM Dielectric -0.02343547 Eh
Nuclear Repulsion 1034.56285652 Eh
Dispersion correction -0.010841359 Eh

Report data Creative Commons License
This HTML file Creative Commons License