GENERAL INFO

Title: 5CN_MQOH_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285493
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H9N2O
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 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
C1 C6 1.403230
C1 C2 1.373086
C1 H17 1.081394
C2 C18 1.431622
C2 C3 1.419420
C3 C8 1.415898
C3 C4 1.396938
C4 C5 1.412451
C4 N12 1.369259
C5 C6 1.369924
C5 O13 1.344040
C6 H16 1.082881
H7 C8 1.083971
C8 C10 1.365360
C9 C20 1.487867
C9 C10 1.404029
C9 N12 1.325369
C10 H11 1.080698
N12 H15 1.013629
O13 H14 0.959640
C18 N19 1.147888
C20 H21 1.090468
C20 H23 1.090467
C20 H22 1.088140

Total SCF energy

Value Units
Total Energy -609.13048463 Eh
Nuclear Repulsion 810.78256116 Eh
Electronic Energy -1419.91304579 Eh
One Electron Energy -2416.92915411 Eh
Two Electron Energy 997.01610831 Eh
Potential Energy -1215.18985157 Eh
Kinetic Energy 606.05936693 Eh
Virial Ratio 2.00506735
Dispersion correction -0.008299187 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -11.22566 8.32184 -2.90382
y 0.82863 0.66926 1.49790
z 0.00002 -0.00000 0.00002
μ [Debye] 8.30506

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -609.13048463 Eh
Final Single Point Energy -609.14094394
Nuclear Repulsion 810.78256116 Eh
Zero point vibrational energy 0.18164611 Eh
Dispersion correction -0.008299187 Eh
Total enthalpy -608.94678707 Eh
Final Gibbs free energy -608.99624268 Eh

Report data Creative Commons License
This HTML file Creative Commons License