GENERAL INFO

Title: mcpb_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377769
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 1.735946
O2 C6 1.418405
O2 C8 1.345225
O3 C14 1.329016
O3 H28 0.969359
O4 C14 1.207703
C5 C7 1.531390
C5 C6 1.513092
C5 H16 1.091208
C5 H17 1.092337
C6 H18 1.095108
C6 H19 1.095598
C7 H21 1.091371
C7 C14 1.503846
C7 H20 1.090657
C8 C9 1.404878
C8 C10 1.389949
C9 C12 1.498153
C9 C11 1.385775
C10 H22 1.081341
C10 C13 1.390045
C11 H23 1.082734
C11 C15 1.388763
C12 H26 1.091849
C12 H25 1.089120
C12 H24 1.090684
C13 H27 1.081526
C13 C15 1.379521

Solvation input

CPCM Dielectric -0.02409936Eh

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 -1112.99041166 Eh
Nuclear Repulsion 1094.93456721 Eh
Electronic Energy -2207.92497888 Eh
One Electron Energy -3698.94202772 Eh
Two Electron Energy 1491.01704884 Eh
Potential Energy -2222.47987590 Eh
Kinetic Energy 1109.48946424 Eh
Virial Ratio 2.00315546
Dispersion correction -0.012893756 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.43613 -20.29401 1.14212
y -2.33879 0.95785 -1.38094
z 2.44713 -2.76165 -0.31452
μ [Debye] 4.62465

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.99041166 Eh
Final Single Point Energy -1113.00330542
CPCM Dielectric -0.02409936 Eh
Nuclear Repulsion 1094.93456721 Eh
Dispersion correction -0.012893756 Eh

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