GENERAL INFO

Title: Benzene_p_2H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473934
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 1.083947
C2 C11 1.395198
C2 C3 1.391403
C3 H4 1.083419
C3 C5 1.395819
C5 C7 1.395905
C5 H6 1.083747
C7 C9 1.395567
C7 H8 1.083925
C9 H10 1.083653
C9 C11 1.390449
C11 H12 1.083808
O13 H14 1.053107
O13 H16 0.993352
O13 H15 0.970481
O17 H18 0.962417
O17 H19 0.961662

Total SCF energy

Value Units
Total Energy -385.73509378 Eh
Nuclear Repulsion 371.91783326 Eh
Electronic Energy -757.65292705 Eh
One Electron Energy -1249.32386898 Eh
Two Electron Energy 491.67094193 Eh
Potential Energy -769.81019751 Eh
Kinetic Energy 384.07510372 Eh
Virial Ratio 2.00432205

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.77602 -1.42215 2.35387
y -1.20523 0.35764 -0.84759
z 2.61814 -1.09273 1.52541
μ [Debye] 7.44795

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -385.73509378 Eh
Dispersion correction -0.03079471 Eh
Final Single Point Energy -385.7660337 Eh
Nuclear Repulsion 371.91783326 Eh
Zero point vibrational energy 0.1620686 Eh
Total enthalpy -385.59370146 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01524837 Eh
Rotational entropy 0.01381512 Eh
Translational entropy 0.01907105 Eh
Final entropy 0.04813454 Eh
Final Gibbs free energy -385.6373677 Eh

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