GENERAL INFO

Title: mcpb_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377775
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 1.736056
O2 C6 1.417411
O2 C8 1.345795
O3 C14 1.329389
O3 H28 0.969173
O4 C14 1.205894
C5 C6 1.514251
C5 H16 1.092180
C5 H17 1.092265
C5 C7 1.519138
C6 H18 1.096346
C6 H19 1.096396
C7 H21 1.094787
C7 H20 1.094477
C7 C14 1.501654
C8 C10 1.389782
C8 C9 1.404568
C9 C11 1.385459
C9 C12 1.497940
C10 C13 1.390168
C10 H22 1.081474
C11 H23 1.082707
C11 C15 1.388950
C12 H26 1.091542
C12 H25 1.091482
C12 H24 1.089065
C13 C15 1.379580
C13 H27 1.081563

Solvation input

CPCM Dielectric -0.02544176Eh

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 -1112.99325358 Eh
Nuclear Repulsion 1015.07233275 Eh
Electronic Energy -2128.06558633 Eh
One Electron Energy -3538.96698371 Eh
Two Electron Energy 1410.90139738 Eh
Potential Energy -2222.47747780 Eh
Kinetic Energy 1109.48422422 Eh
Virial Ratio 2.00316276
Dispersion correction -0.010342837 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.19242 -16.85438 1.33803
y 3.90025 -4.77211 -0.87186
z -2.61795 1.67353 -0.94442
μ [Debye] 4.71597

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.99325358 Eh
Final Single Point Energy -1113.00359642
CPCM Dielectric -0.02544176 Eh
Nuclear Repulsion 1015.07233275 Eh
Dispersion correction -0.010342837 Eh

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