GENERAL INFO

Title: 24-DB_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378005
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 1.724442
Cl2 C15 1.731191
O3 C9 1.335790
O3 C7 1.420760
O4 H25 0.969153
O4 C10 1.329697
O5 C10 1.205762
C6 C7 1.513702
C6 H17 1.092054
C6 H16 1.092065
C6 C8 1.518993
C7 H18 1.095870
C7 H19 1.095814
C8 H20 1.094643
C8 H21 1.094686
C8 C10 1.502085
C9 C11 1.399567
C9 C12 1.391176
C11 C13 1.381167
C12 H22 1.081464
C12 C14 1.388100
C13 H23 1.081634
C13 C15 1.387023
C14 H24 1.081424
C14 C15 1.381935

Solvation input

CPCM Dielectric -0.02590180Eh

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 -1533.28054922 Eh
Nuclear Repulsion 1117.89226483 Eh
Electronic Energy -2651.17281405 Eh
One Electron Energy -4326.76010228 Eh
Two Electron Energy 1675.58728823 Eh
Potential Energy -3062.63182818 Eh
Kinetic Energy 1529.35127896 Eh
Virial Ratio 2.00256924
Dispersion correction -0.009600907 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.32406 -22.22477 1.09929
y -10.39697 8.29541 -2.10156
z 6.80104 -6.19950 0.60154
μ [Debye] 6.21928

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.28054922 Eh
Final Single Point Energy -1533.29015013
CPCM Dielectric -0.0259018 Eh
Nuclear Repulsion 1117.89226483 Eh
Dispersion correction -0.009600907 Eh

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