GENERAL INFO

Title: Benzene_r_NO_sing
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473937
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 1
Charge 1

Bond distances

Atom1 Atom2 Distance
H1 C2 1.083022
C2 C11 1.400426
C2 C3 1.380133
C3 C5 1.409003
C3 H4 1.083456
C5 C7 1.409028
C5 H6 1.084013
C7 H8 1.083458
C7 C9 1.380138
C9 C11 1.400410
C9 H10 1.083016
C11 H12 1.084041
O13 N14 1.085333

Total SCF energy

Value Units
Total Energy -362.09201640 Eh
Nuclear Repulsion 339.44734960 Eh
Electronic Energy -701.53936600 Eh
One Electron Energy -1149.95845794 Eh
Two Electron Energy 448.41909194 Eh
Potential Energy -722.73330883 Eh
Kinetic Energy 360.64129243 Eh
Virial Ratio 2.00402262

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.49148 1.79318 0.30170
y 3.63129 -4.58644 -0.95514
z -0.31717 0.39763 0.08046
μ [Debye] 2.55422

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -362.0920164 Eh
Dispersion correction -0.02942431 Eh
Final Single Point Energy -362.12258417 Eh
Nuclear Repulsion 339.4473496 Eh
Zero point vibrational energy 0.10928751 Eh
<S^2> -0 (expected value: 0)
Total enthalpy -362.00453315 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00738109 Eh
Rotational entropy 0.01310637 Eh
Translational entropy 0.01898181 Eh
Final entropy 0.03946927 Eh
Final Gibbs free energy -362.04290393 Eh

Report data Creative Commons License
This HTML file Creative Commons License