GENERAL INFO

Title: 24-DB_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378012
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
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 C11 1.725701
Cl2 C15 1.732196
O3 C9 1.335657
O3 C7 1.423814
O4 C10 1.328935
O4 H25 0.969489
O5 C10 1.206725
C6 C7 1.514684
C6 H16 1.091814
C6 C8 1.520464
C6 H17 1.091803
C7 H18 1.096488
C7 H19 1.092672
C8 H21 1.093369
C8 H20 1.094645
C8 C10 1.501746
C9 C11 1.399939
C9 C12 1.391992
C11 C13 1.381329
C12 C14 1.387444
C12 H22 1.080820
C13 H23 1.081147
C13 C15 1.386737
C14 H24 1.081019
C14 C15 1.381640

Solvation input

CPCM Dielectric -0.02366139Eh

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 -1533.27995074 Eh
Nuclear Repulsion 1134.78054238 Eh
Electronic Energy -2668.06049312 Eh
One Electron Energy -4360.79628071 Eh
Two Electron Energy 1692.73578759 Eh
Potential Energy -3062.63357521 Eh
Kinetic Energy 1529.35362447 Eh
Virial Ratio 2.00256731
Dispersion correction -0.009952308 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.18297 -22.48594 1.69702
y -1.95602 2.08942 0.13340
z 11.40581 -9.77691 1.62890
μ [Debye] 5.98861

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27995074 Eh
Final Single Point Energy -1533.28990305
CPCM Dielectric -0.02366139 Eh
Nuclear Repulsion 1134.78054238 Eh
Dispersion correction -0.009952308 Eh

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