GENERAL INFO

Title: Benzene_r_NO_H2O_trip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473940
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C6H8NO2
Calculation type: Geometry optimization
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 1.081842
C2 C3 1.377545
C2 C11 1.387033
C3 H4 1.083958
C3 C5 1.444993
C5 H6 1.084127
C5 C7 1.382102
C7 H8 1.081838
C7 C9 1.382154
C9 H10 1.083746
C9 C11 1.447516
C11 H12 1.083920
O13 N14 1.139049
O15 H17 0.960723
O15 H16 0.960876

Total SCF energy

Value Units
Total Energy -438.54912079 Eh
Nuclear Repulsion 387.89399889 Eh
Electronic Energy -826.44311968 Eh
One Electron Energy -1352.04424646 Eh
Two Electron Energy 525.60112678 Eh
Potential Energy -875.38579967 Eh
Kinetic Energy 436.83667887 Eh
Virial Ratio 2.00392010

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.51229 -3.56665 -0.05435
y -5.04803 3.64088 -1.40716
z -1.95244 1.70342 -0.24901
μ [Debye] 3.63490

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -438.54912079 Eh
Dispersion correction -0.02720911 Eh
Final Single Point Energy -438.57645853 Eh
Nuclear Repulsion 387.89399889 Eh
Zero point vibrational energy 0.12740787 Eh
<S^2> 2.026 (expected value: 2)
Total enthalpy -438.43561858 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.01853434 Eh
Rotational entropy 0.01430967 Eh
Translational entropy 0.01920008 Eh
Final entropy 0.05308137 Eh
Final Gibbs free energy -438.48856542 Eh

Report data Creative Commons License
This HTML file Creative Commons License