GENERAL INFO

Title: 24-DB_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377997
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 1.725631
Cl2 C15 1.731700
O3 C9 1.337871
O3 C7 1.426390
O4 H25 0.969421
O4 C10 1.328071
O5 C10 1.207384
C6 C8 1.521210
C6 H16 1.091932
C6 H17 1.092267
C6 C7 1.518183
C7 H19 1.089981
C7 H18 1.089916
C8 H21 1.095192
C8 H20 1.092640
C8 C10 1.501561
C9 C12 1.392426
C9 C11 1.400200
C11 C13 1.382189
C12 H22 1.080434
C12 C14 1.386480
C13 C15 1.385774
C13 H23 1.081329
C14 C15 1.382198
C14 H24 1.081088

Solvation input

CPCM Dielectric -0.02145212Eh

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 -1533.27581189 Eh
Nuclear Repulsion 1214.41959669 Eh
Electronic Energy -2747.69540858 Eh
One Electron Energy -4519.89783401 Eh
Two Electron Energy 1772.20242543 Eh
Potential Energy -3062.63224526 Eh
Kinetic Energy 1529.35643337 Eh
Virial Ratio 2.00256276
Dispersion correction -0.012782897 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.10602 -19.06339 1.04263
y -7.63100 7.46064 -0.17037
z 4.10184 -3.44799 0.65385
μ [Debye] 3.15799

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27581189 Eh
Final Single Point Energy -1533.28859478
CPCM Dielectric -0.02145212 Eh
Nuclear Repulsion 1214.41959669 Eh
Dispersion correction -0.012782897 Eh

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