GENERAL INFO

Title: mcpb_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377787
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 1.736158
O2 C6 1.421426
O2 C8 1.348562
O3 H28 0.969369
O3 C14 1.329551
O4 C14 1.206494
C5 C6 1.518333
C5 H17 1.092841
C5 H16 1.091243
C5 C7 1.519508
C6 H18 1.090997
C6 H19 1.094165
C7 H20 1.094002
C7 H21 1.094756
C7 C14 1.501536
C8 C9 1.404613
C8 C10 1.390720
C9 C12 1.498008
C9 C11 1.386471
C10 H22 1.080984
C10 C13 1.388844
C11 H23 1.082579
C11 C15 1.387728
C12 H24 1.091090
C12 H26 1.089123
C12 H25 1.091623
C13 H27 1.081331
C13 C15 1.379831

Solvation input

CPCM Dielectric -0.02437744Eh

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 -1112.99102332 Eh
Nuclear Repulsion 1057.38341034 Eh
Electronic Energy -2170.37443366 Eh
One Electron Energy -3623.68646861 Eh
Two Electron Energy 1453.31203494 Eh
Potential Energy -2222.47659112 Eh
Kinetic Energy 1109.48556780 Eh
Virial Ratio 2.00315953
Dispersion correction -0.011556112 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.54739 -16.84862 1.69877
y 1.00206 -0.84991 0.15215
z 6.95350 -6.17247 0.78103
μ [Debye] 4.76814

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.99102332 Eh
Final Single Point Energy -1113.00257943
CPCM Dielectric -0.02437744 Eh
Nuclear Repulsion 1057.38341034 Eh
Dispersion correction -0.011556112 Eh

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