GENERAL INFO

Title: Xylene_p_2H2Oa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473954
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C8H15O2
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
C1 C2 1.505758
C1 H20 1.090125
C1 H21 1.091068
C1 H22 1.092481
C2 C11 1.398926
C2 C3 1.392102
C3 C5 1.398363
C3 H4 1.085001
C5 H6 1.085313
C5 C7 1.398153
C7 C8 1.505734
C7 C9 1.399483
C8 H24 1.092543
C8 H25 1.090680
C8 H23 1.090390
C9 H10 1.085647
C9 C11 1.388300
C11 H12 1.086569
O13 H19 0.999723
O13 H15 0.967099
O13 H14 1.070545
O16 H17 0.963167
O16 H18 0.962995

Total SCF energy

Value Units
Total Energy -464.43948346 Eh
Nuclear Repulsion 554.28900305 Eh
Electronic Energy -1018.72848651 Eh
One Electron Energy -1715.93060839 Eh
Two Electron Energy 697.20212188 Eh
Potential Energy -926.80424895 Eh
Kinetic Energy 462.36476549 Eh
Virial Ratio 2.00448719

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.33415 -0.25139 1.08276
y 1.98754 0.16444 2.15198
z -0.20287 0.12444 -0.07843
μ [Debye] 6.12650

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -464.43948346 Eh
Dispersion correction -0.04307748 Eh
Final Single Point Energy -464.48285021 Eh
Nuclear Repulsion 554.28900305 Eh
Zero point vibrational energy 0.21726731 Eh
Total enthalpy -464.25104977 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0206878 Eh
Rotational entropy 0.01434322 Eh
Translational entropy 0.01937984 Eh
Final entropy 0.05441086 Eh
Final Gibbs free energy -464.3038597 Eh

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