GENERAL INFO

Title: mcpb_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377777
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 1.735991
O2 C6 1.417617
O2 C8 1.345647
O3 H28 0.969390
O3 C14 1.329904
O4 C14 1.206758
C5 C6 1.512481
C5 H16 1.092442
C5 H17 1.091868
C5 C7 1.531469
C6 H18 1.095427
C6 H19 1.096228
C7 H21 1.090195
C7 H20 1.092351
C7 C14 1.501491
C8 C10 1.389863
C8 C9 1.404496
C9 C11 1.385701
C9 C12 1.497920
C10 C13 1.389872
C10 H22 1.081322
C11 H23 1.082748
C11 C15 1.388810
C12 H24 1.091560
C12 H26 1.091346
C12 H25 1.088936
C13 C15 1.379595
C13 H27 1.081465

Solvation input

CPCM Dielectric -0.02433358Eh

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 -1112.99183266 Eh
Nuclear Repulsion 1033.18306344 Eh
Electronic Energy -2146.17489610 Eh
One Electron Energy -3575.00248543 Eh
Two Electron Energy 1428.82758932 Eh
Potential Energy -2222.48021400 Eh
Kinetic Energy 1109.48838134 Eh
Virial Ratio 2.00315772
Dispersion correction -0.010946274 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.30570 -17.42586 0.87984
y 2.34680 -2.49994 -0.15313
z -0.39842 1.04184 0.64341
μ [Debye] 2.79777

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.99183266 Eh
Final Single Point Energy -1113.00277894
CPCM Dielectric -0.02433358 Eh
Nuclear Repulsion 1033.18306344 Eh
Dispersion correction -0.010946274 Eh

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