GENERAL INFO

Title: mcpb_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377782
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 1.736143
O2 C6 1.419378
O2 C8 1.347715
O3 C14 1.328640
O3 H28 0.969331
O4 C14 1.206596
C5 H17 1.091792
C5 H16 1.092107
C5 C7 1.520586
C5 C6 1.521285
C6 H19 1.089561
C6 H18 1.095721
C7 H21 1.094563
C7 H20 1.093570
C7 C14 1.502998
C8 C9 1.404577
C8 C10 1.390412
C9 C12 1.498042
C9 C11 1.386217
C10 C13 1.389397
C10 H22 1.081316
C11 C15 1.388243
C11 H23 1.082692
C12 H26 1.091382
C12 H25 1.089175
C12 H24 1.091636
C13 C15 1.379848
C13 H27 1.081479

Solvation input

CPCM Dielectric -0.02433432Eh

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 -1112.99015430 Eh
Nuclear Repulsion 1041.02365400 Eh
Electronic Energy -2154.01380831 Eh
One Electron Energy -3590.94591668 Eh
Two Electron Energy 1436.93210837 Eh
Potential Energy -2222.47337874 Eh
Kinetic Energy 1109.48322444 Eh
Virial Ratio 2.00316087
Dispersion correction -0.011283209 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.74665 -15.42822 1.31843
y 4.01167 -4.47202 -0.46034
z 0.02511 -1.13116 -1.10605
μ [Debye] 4.52806

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.9901543 Eh
Final Single Point Energy -1113.00143751
CPCM Dielectric -0.02433432 Eh
Nuclear Repulsion 1041.023654 Eh
Dispersion correction -0.011283209 Eh

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