GENERAL INFO

Title: 6NO2_MQOH_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285478
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H9N2O3
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 N18 1.485181
C1 C6 1.401799
C1 C2 1.360795
C2 C3 1.409202
C2 H16 1.080579
C3 C8 1.415993
C3 C4 1.400410
C4 C5 1.411190
C4 N12 1.368899
C5 C6 1.367666
C5 O13 1.345918
C6 H17 1.082126
H7 C8 1.083216
C8 C10 1.365622
C9 C21 1.487678
C9 C10 1.404062
C9 N12 1.326105
C10 H11 1.080644
N12 H15 1.013850
O13 H14 0.959612
N18 O20 1.206479
N18 O19 1.204814
C21 H22 1.090512
C21 H24 1.090511
C21 H23 1.088086

Total SCF energy

Value Units
Total Energy -721.41247045 Eh
Nuclear Repulsion 950.13046555 Eh
Electronic Energy -1671.54293600 Eh
One Electron Energy -2849.38536647 Eh
Two Electron Energy 1177.84243047 Eh
Potential Energy -1439.37252414 Eh
Kinetic Energy 717.96005369 Eh
Virial Ratio 2.00480865
Dispersion correction -0.008649756 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 17.17967 -12.75903 4.42064
y 0.16686 0.36288 0.52974
z 0.00008 -0.00007 0.00001
μ [Debye] 11.31676

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -721.41247045 Eh
Final Single Point Energy -721.42400719
Nuclear Repulsion 950.13046555 Eh
Zero point vibrational energy 0.18553485 Eh
Dispersion correction -0.008649756 Eh
Total enthalpy -721.22518679 Eh
Final Gibbs free energy -721.27644456 Eh

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