GENERAL INFO

Title: Benzene_r_NO_trip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473938
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C6H6NO
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 3
Charge 1

Bond distances

Atom1 Atom2 Distance
H1 C2 1.082599
C2 C3 1.361376
C2 C11 1.424236
C3 H4 1.082569
C3 C5 1.425356
C5 H6 1.084299
C5 C7 1.425957
C7 C9 1.361360
C7 H8 1.082585
C9 C11 1.423713
C9 H10 1.082579
C11 H12 1.084808
O13 N14 1.138361

Total SCF energy

Value Units
Total Energy -362.05661268 Eh
Nuclear Repulsion 309.06761058 Eh
Electronic Energy -671.12422326 Eh
One Electron Energy -1090.34204617 Eh
Two Electron Energy 419.21782291 Eh
Potential Energy -722.68299848 Eh
Kinetic Energy 360.62638581 Eh
Virial Ratio 2.00396595

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.63490 1.18510 -0.44979
y 5.91451 -4.23181 1.68270
z -0.48306 0.34625 -0.13681
μ [Debye] 4.44088

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -362.05661268 Eh
Dispersion correction -0.02495375 Eh
Final Single Point Energy -362.08161396 Eh
Nuclear Repulsion 309.06761058 Eh
Zero point vibrational energy 0.10443067 Eh
<S^2> 2.025 (expected value: 2)
Total enthalpy -361.96711586 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.01187313 Eh
Rotational entropy 0.01368462 Eh
Translational entropy 0.01898181 Eh
Final entropy 0.04557685 Eh
Final Gibbs free energy -362.01270896 Eh

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