GENERAL INFO

Title: mcpb_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377781
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 1.735857
O2 C6 1.419084
O2 C8 1.346114
O3 H28 0.969223
O3 C14 1.329830
O4 C14 1.206546
C5 C6 1.516285
C5 H17 1.092151
C5 C7 1.520138
C5 H16 1.092151
C6 H19 1.096536
C6 H18 1.093924
C7 H20 1.094506
C7 H21 1.093569
C7 C14 1.503132
C8 C10 1.389835
C8 C9 1.404414
C9 C11 1.385703
C9 C12 1.498116
C10 C13 1.389943
C10 H22 1.081365
C11 H23 1.082820
C11 C15 1.388871
C12 H25 1.091578
C12 H24 1.088916
C12 H26 1.091802
C13 H27 1.081626
C13 C15 1.379666

Solvation input

CPCM Dielectric -0.02413610Eh

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 -1112.99271428 Eh
Nuclear Repulsion 1032.45569275 Eh
Electronic Energy -2145.44840703 Eh
One Electron Energy -3573.99795078 Eh
Two Electron Energy 1428.54954374 Eh
Potential Energy -2222.47282331 Eh
Kinetic Energy 1109.48010903 Eh
Virial Ratio 2.00316599
Dispersion correction -0.010704743 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.06461 -18.21288 1.85173
y 8.12538 -7.29521 0.83017
z 1.12993 -2.09581 -0.96588
μ [Debye] 5.71255

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.99271428 Eh
Final Single Point Energy -1113.00341903
CPCM Dielectric -0.0241361 Eh
Nuclear Repulsion 1032.45569275 Eh
Dispersion correction -0.010704743 Eh

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