GENERAL INFO

Title: 24-DB_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378018
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 1.725496
Cl2 C15 1.731699
O3 C7 1.426848
O3 C9 1.339042
O4 C10 1.327743
O4 H25 0.969444
O5 C10 1.207384
C6 H16 1.092276
C6 C7 1.518092
C6 C8 1.521383
C6 H17 1.091868
C7 H18 1.089960
C7 H19 1.089881
C8 H20 1.095403
C8 H21 1.092333
C8 C10 1.501907
C9 C12 1.392231
C9 C11 1.399841
C11 C13 1.382466
C12 H22 1.080249
C12 C14 1.386183
C13 C15 1.385634
C13 H23 1.081303
C14 C15 1.382247
C14 H24 1.081097

Solvation input

CPCM Dielectric -0.02154134Eh

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 -1533.27564716 Eh
Nuclear Repulsion 1220.79377112 Eh
Electronic Energy -2754.06941828 Eh
One Electron Energy -4532.67445505 Eh
Two Electron Energy 1778.60503676 Eh
Potential Energy -3062.63231577 Eh
Kinetic Energy 1529.35666861 Eh
Virial Ratio 2.00256250
Dispersion correction -0.013019062 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.84196 -19.85462 0.98734
y 1.24768 -1.53206 -0.28438
z 5.63234 -5.04646 0.58588
μ [Debye] 3.00639

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27564716 Eh
Final Single Point Energy -1533.28866622
CPCM Dielectric -0.02154134 Eh
Nuclear Repulsion 1220.79377112 Eh
Dispersion correction -0.013019062 Eh

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