GENERAL INFO

Title: Benzene_p_2H2O_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473935
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C6H11O2
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 1.084397
C2 C11 1.366120
C2 C3 1.450893
C3 H16 1.116094
C3 H4 1.115098
C3 C5 1.450841
C5 C7 1.366158
C5 H6 1.084403
C7 C9 1.403466
C7 H8 1.082069
C9 C11 1.403509
C9 H10 1.085727
C11 H12 1.082071
O13 H14 0.960381
O13 H15 0.960438
O17 H18 0.960435
O17 H19 0.960381

Total SCF energy

Value Units
Total Energy -385.70056191 Eh
Nuclear Repulsion 358.52130583 Eh
Electronic Energy -744.22186774 Eh
One Electron Energy -1223.35203574 Eh
Two Electron Energy 479.13016800 Eh
Potential Energy -769.82027046 Eh
Kinetic Energy 384.11970855 Eh
Virial Ratio 2.00411552

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.94174 -3.71997 0.22178
y 0.05911 -0.05988 -0.00076
z -2.45920 2.33306 -0.12613
μ [Debye] 0.64851

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -385.70056191 Eh
Dispersion correction -0.02687404 Eh
Final Single Point Energy -385.73524441 Eh
Nuclear Repulsion 358.52130583 Eh
Zero point vibrational energy 0.15790955 Eh
Total enthalpy -385.55894617 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02005341 Eh
Rotational entropy 0.01414545 Eh
Translational entropy 0.01907105 Eh
Final entropy 0.05326991 Eh
Final Gibbs free energy -385.60431781 Eh

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