GENERAL INFO

Title: mcpb_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377784
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 1.736135
O2 C6 1.418288
O2 C8 1.344500
O3 H28 0.969188
O3 C14 1.329971
O4 C14 1.206467
C5 H17 1.092150
C5 C6 1.512977
C5 H16 1.092081
C5 C7 1.520136
C6 H18 1.095250
C6 H19 1.096543
C7 H20 1.094118
C7 C14 1.500779
C7 H21 1.094317
C8 C10 1.389731
C8 C9 1.404708
C9 C11 1.385364
C9 C12 1.497968
C10 H22 1.081525
C10 C13 1.390175
C11 H23 1.082755
C11 C15 1.389020
C12 H24 1.089057
C12 H26 1.091985
C12 H25 1.091158
C13 H27 1.081533
C13 C15 1.379725

Solvation input

CPCM Dielectric -0.02387310Eh

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 -1112.99325319 Eh
Nuclear Repulsion 1032.50113159 Eh
Electronic Energy -2145.49438478 Eh
One Electron Energy -3573.79381068 Eh
Two Electron Energy 1428.29942589 Eh
Potential Energy -2222.48110027 Eh
Kinetic Energy 1109.48784708 Eh
Virial Ratio 2.00315948
Dispersion correction -0.010871789 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.27454 -17.40387 0.87067
y 2.19917 -2.39406 -0.19489
z -2.43853 1.57055 -0.86798
μ [Debye] 3.16394

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.99325319 Eh
Final Single Point Energy -1113.00412498
CPCM Dielectric -0.0238731 Eh
Nuclear Repulsion 1032.50113159 Eh
Dispersion correction -0.010871789 Eh

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