GENERAL INFO

Title: Xylene_p_1H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473953
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C8H13O
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
H1 C2 1.082839
C2 C11 1.391777
C2 C3 1.377488
C3 C5 1.464799
C3 C4 1.486656
C4 H19 1.093317
C4 H17 1.093912
C4 H18 1.088099
C5 H16 1.117715
C5 H6 1.096633
C5 C7 1.464119
C7 C9 1.359939
C7 H8 1.085082
C9 C11 1.418947
C9 C10 1.503963
C10 H21 1.089076
C10 H22 1.091704
C10 H20 1.091613
C11 H12 1.087155
O13 H15 0.960923
O13 H14 0.960785

Total SCF energy

Value Units
Total Energy -387.93325742 Eh
Nuclear Repulsion 433.45563100 Eh
Electronic Energy -821.38888842 Eh
One Electron Energy -1371.00235670 Eh
Two Electron Energy 549.61346828 Eh
Potential Energy -774.10298782 Eh
Kinetic Energy 386.16973040 Eh
Virial Ratio 2.00456671

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.01933 -1.53564 0.48369
y -1.71861 1.39614 -0.32247
z 0.10113 -0.18521 -0.08408
μ [Debye] 1.49300

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -387.93325742 Eh
Dispersion correction -0.03643656 Eh
Final Single Point Energy -387.97026048 Eh
Nuclear Repulsion 433.455631 Eh
Zero point vibrational energy 0.19073856 Eh
Total enthalpy -387.76690397 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01684227 Eh
Rotational entropy 0.01410973 Eh
Translational entropy 0.01918944 Eh
Final entropy 0.05014143 Eh
Final Gibbs free energy -387.81589716 Eh

Report data Creative Commons License
This HTML file Creative Commons License