GENERAL INFO

Title: 24-DB_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378020
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 1.725687
Cl2 C15 1.731742
O3 C9 1.339341
O3 C7 1.423855
O4 C10 1.328316
O4 H25 0.969230
O5 C10 1.206802
C6 H17 1.092137
C6 C7 1.516618
C6 H16 1.091963
C6 C8 1.525108
C7 H19 1.090573
C7 H18 1.093681
C8 H20 1.090652
C8 C10 1.504812
C8 H21 1.094001
C9 C12 1.390844
C9 C11 1.398156
C11 C13 1.381426
C12 C14 1.386919
C12 H22 1.080968
C13 H23 1.081339
C13 C15 1.386219
C14 H24 1.081218
C14 C15 1.382105

Solvation input

CPCM Dielectric -0.02414483Eh

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 -1533.27723479 Eh
Nuclear Repulsion 1241.48108662 Eh
Electronic Energy -2774.75832142 Eh
One Electron Energy -4574.82200032 Eh
Two Electron Energy 1800.06367890 Eh
Potential Energy -3062.64249003 Eh
Kinetic Energy 1529.36525523 Eh
Virial Ratio 2.00255791
Dispersion correction -0.013044238 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.43495 -17.76909 1.66586
y -13.74829 12.40347 -1.34483
z -0.72997 0.12247 -0.60749
μ [Debye] 5.65669

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27723479 Eh
Final Single Point Energy -1533.29027903
CPCM Dielectric -0.02414483 Eh
Nuclear Repulsion 1241.48108662 Eh
Dispersion correction -0.013044238 Eh

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