GENERAL INFO

Title: mcpa_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377818
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H9ClO3
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 C10 1.734820
O2 C6 1.355249
O2 C12 1.400300
O3 H22 0.970304
O3 C13 1.319242
O4 C13 1.204877
C5 C9 1.501818
C5 C7 1.389112
C5 C6 1.400732
C6 C8 1.391654
C7 C10 1.385041
C7 H14 1.083180
C8 C11 1.386783
C8 H15 1.081904
C9 H18 1.091033
C9 H17 1.091039
C9 H16 1.086512
C10 C11 1.381389
C11 H19 1.081246
C12 H20 1.093209
C12 H21 1.094146
C12 C13 1.514594

Solvation input

CPCM Dielectric -0.02294160Eh

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 -1034.34547605 Eh
Nuclear Repulsion 864.33629001 Eh
Electronic Energy -1898.68176606 Eh
One Electron Energy -3133.57977678 Eh
Two Electron Energy 1234.89801072 Eh
Potential Energy -2065.61364007 Eh
Kinetic Energy 1031.26816402 Eh
Virial Ratio 2.00298401
Dispersion correction -0.008632137 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.84189 9.15666 -0.68524
y 8.25348 -7.54209 0.71139
z -1.35039 1.53286 0.18246
μ [Debye] 2.55311

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.34547605 Eh
Final Single Point Energy -1034.35410819
CPCM Dielectric -0.0229416 Eh
Nuclear Repulsion 864.33629001 Eh
Dispersion correction -0.008632137 Eh

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