GENERAL INFO

Title: mcpb_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377776
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 1.736456
O2 C6 1.417257
O2 C8 1.345332
O3 H28 0.969396
O3 C14 1.329933
O4 C14 1.206760
C5 C7 1.528505
C5 H16 1.091901
C5 C6 1.514085
C5 H17 1.090959
C6 H18 1.096855
C6 H19 1.095515
C7 H20 1.089024
C7 H21 1.094095
C7 C14 1.503594
C8 C10 1.389958
C8 C9 1.404827
C9 C11 1.385496
C9 C12 1.497726
C10 H22 1.081349
C10 C13 1.390016
C11 H23 1.082614
C11 C15 1.388665
C12 H26 1.091559
C12 H24 1.091260
C12 H25 1.088931
C13 C15 1.379571
C13 H27 1.081380

Solvation input

CPCM Dielectric -0.02463671Eh

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 -1112.99151794 Eh
Nuclear Repulsion 1057.00924072 Eh
Electronic Energy -2170.00075867 Eh
One Electron Energy -3623.04566851 Eh
Two Electron Energy 1453.04490984 Eh
Potential Energy -2222.47812865 Eh
Kinetic Energy 1109.48661071 Eh
Virial Ratio 2.00315904
Dispersion correction -0.011473698 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.16371 -16.52667 1.63704
y 1.87765 -2.88837 -1.01072
z -12.01845 10.72793 -1.29053
μ [Debye] 5.88848

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.99151794 Eh
Final Single Point Energy -1113.00299164
CPCM Dielectric -0.02463671 Eh
Nuclear Repulsion 1057.00924072 Eh
Dispersion correction -0.011473698 Eh

Report data Creative Commons License
This HTML file Creative Commons License