GENERAL INFO

Title: 24-DB_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378004
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 1.725025
Cl2 C15 1.731549
O3 C9 1.339163
O3 C7 1.423827
O4 H25 0.968567
O4 C10 1.329598
O5 C10 1.205858
C6 H17 1.091716
C6 C7 1.515557
C6 H16 1.092144
C6 C8 1.525963
C7 H19 1.090457
C7 H18 1.093039
C8 H20 1.089496
C8 C10 1.503165
C8 H21 1.093485
C9 C12 1.391792
C9 C11 1.398961
C11 C13 1.381754
C12 C14 1.386820
C12 H22 1.080771
C13 C15 1.386106
C13 H23 1.081222
C14 C15 1.382074
C14 H24 1.081090

Solvation input

CPCM Dielectric -0.02539637Eh

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 -1533.27683026 Eh
Nuclear Repulsion 1234.62676873 Eh
Electronic Energy -2767.90359899 Eh
One Electron Energy -4560.49632847 Eh
Two Electron Energy 1792.59272948 Eh
Potential Energy -3062.64959452 Eh
Kinetic Energy 1529.37276426 Eh
Virial Ratio 2.00255272
Dispersion correction -0.013003161 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.97790 -17.63525 0.34265
y -15.16461 12.80811 -2.35650
z 0.48749 -0.44422 0.04328
μ [Debye] 6.05374

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27683026 Eh
Final Single Point Energy -1533.28983342
CPCM Dielectric -0.02539637 Eh
Nuclear Repulsion 1234.62676873 Eh
Dispersion correction -0.013003161 Eh

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