GENERAL INFO

Title: 24-DB_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378011
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 1.725277
Cl2 C15 1.731740
O3 C9 1.336781
O3 C7 1.423025
O4 H25 0.969792
O4 C10 1.327523
O5 C10 1.207635
C6 C7 1.515357
C6 H16 1.092586
C6 H17 1.091607
C6 C8 1.532944
C7 H18 1.092934
C7 H19 1.096106
C8 C10 1.503242
C8 H21 1.092298
C8 H20 1.089070
C9 C11 1.399589
C9 C12 1.391916
C11 C13 1.381360
C12 C14 1.387345
C12 H22 1.080901
C13 H23 1.081161
C13 C15 1.386826
C14 H24 1.081045
C14 C15 1.381799

Solvation input

CPCM Dielectric -0.02274982Eh

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 -1533.27800387 Eh
Nuclear Repulsion 1137.48020838 Eh
Electronic Energy -2670.75821224 Eh
One Electron Energy -4366.07943936 Eh
Two Electron Energy 1695.32122712 Eh
Potential Energy -3062.63099429 Eh
Kinetic Energy 1529.35299042 Eh
Virial Ratio 2.00256645
Dispersion correction -0.010058872 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.55298 -22.73118 1.82180
y -7.29405 6.83072 -0.46333
z 6.64687 -6.31206 0.33481
μ [Debye] 4.85325

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27800387 Eh
Final Single Point Energy -1533.28806274
CPCM Dielectric -0.02274982 Eh
Nuclear Repulsion 1137.48020838 Eh
Dispersion correction -0.010058872 Eh

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