GENERAL INFO

Title: 24-DB_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377998
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 1.725549
Cl2 C15 1.731356
O3 C9 1.339329
O3 C7 1.424804
O4 C10 1.329511
O4 H25 0.969293
O5 C10 1.206461
C6 C8 1.520442
C6 H16 1.092745
C6 C7 1.516987
C6 H17 1.091692
C7 H18 1.093606
C7 H19 1.090457
C8 C10 1.501396
C8 H21 1.093160
C8 H20 1.095419
C9 C12 1.392114
C9 C11 1.398501
C11 C13 1.382480
C12 H22 1.081241
C12 C14 1.386445
C13 C15 1.385852
C13 H23 1.081324
C14 C15 1.382769
C14 H24 1.081291

Solvation input

CPCM Dielectric -0.02431532Eh

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 -1533.27858301 Eh
Nuclear Repulsion 1169.02803649 Eh
Electronic Energy -2702.30661951 Eh
One Electron Energy -4429.09907553 Eh
Two Electron Energy 1726.79245603 Eh
Potential Energy -3062.63096395 Eh
Kinetic Energy 1529.35238094 Eh
Virial Ratio 2.00256723
Dispersion correction -0.010990092 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.77882 -18.44674 1.33207
y -10.69558 9.96939 -0.72619
z 1.85639 -2.21232 -0.35593
μ [Debye] 3.96101

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27858301 Eh
Final Single Point Energy -1533.28957311
CPCM Dielectric -0.02431532 Eh
Nuclear Repulsion 1169.02803649 Eh
Dispersion correction -0.010990092 Eh

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