GENERAL INFO

Title: 24-DB_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244743
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
Calculation type: Single point
Method:

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 1.725135
Cl2 C15 1.731098
O3 C7 1.421407
O3 C9 1.336178
O4 C10 1.328882
O4 H25 0.968755
O5 C10 1.206193
C6 C8 1.527987
C6 C7 1.510908
C6 H16 1.092207
C6 H17 1.091370
C7 H18 1.095641
C7 H19 1.094740
C8 C10 1.505380
C8 H20 1.092980
C8 H21 1.090920
C9 C11 1.399263
C9 C12 1.391396
C11 C13 1.381508
C12 C14 1.387407
C12 H22 1.081088
C13 C15 1.386852
C13 H23 1.081376
C14 C15 1.381836
C14 H24 1.081209

Solvation input

CPCM Dielectric -0.02427914Eh

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 -1533.27866028 Eh
Nuclear Repulsion 1211.94991176 Eh
Electronic Energy -2745.22857204 Eh
One Electron Energy -4515.29386209 Eh
Two Electron Energy 1770.06529005 Eh
Potential Energy -3062.64349222 Eh
Kinetic Energy 1529.36483194 Eh
Virial Ratio 2.00255912
Dispersion correction -0.011858891 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.75325 -19.32657 0.42668
y -14.40945 12.26408 -2.14536
z 0.04209 0.27219 0.31428
μ [Debye] 5.61697

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27866028 Eh
CPCM Dielectric -0.02427914 Eh
Nuclear Repulsion 1211.94991176 Eh
Dispersion correction -0.011858891 Eh

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