GENERAL INFO

Title: Benzene_p_1H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473933
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C6H9O
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 1.084408
C2 C11 1.365623
C2 C3 1.453610
C3 H16 1.134879
C3 H4 1.095577
C3 C5 1.453600
C5 C7 1.365593
C5 H6 1.084416
C7 H8 1.082080
C7 C9 1.403887
C9 H10 1.085712
C9 C11 1.403864
C11 H12 1.082080
O13 H15 0.960626
O13 H14 0.960821

Total SCF energy

Value Units
Total Energy -309.21382617 Eh
Nuclear Repulsion 283.34918770 Eh
Electronic Energy -592.56301387 Eh
One Electron Energy -968.82056270 Eh
Two Electron Energy 376.25754883 Eh
Potential Energy -617.15612720 Eh
Kinetic Energy 307.94230103 Eh
Virial Ratio 2.00412910

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.50434 -3.16137 0.34298
y -0.01967 0.02366 0.00399
z 0.18459 -0.09506 0.08953
μ [Debye] 0.90105

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -309.21382617 Eh
Dispersion correction -0.0251598 Eh
Final Single Point Energy -309.24259026 Eh
Nuclear Repulsion 283.3491877 Eh
Zero point vibrational energy 0.1347164 Eh
Total enthalpy -309.09565173 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01091943 Eh
Rotational entropy 0.01333198 Eh
Translational entropy 0.0188301 Eh
Final entropy 0.04308151 Eh
Final Gibbs free energy -309.13728724 Eh

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