GENERAL INFO

Title: 7CN_MQOH_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285472
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 1.413404
C1 C2 1.363531
C1 H17 1.081259
C2 C3 1.411841
C2 H16 1.081165
C3 C8 1.417016
C3 C4 1.399224
C4 C5 1.408768
C4 N12 1.369962
C5 C6 1.379626
C5 O13 1.337238
C6 C18 1.430923
H7 C8 1.083241
C8 C10 1.365070
C9 C20 1.487857
C9 C10 1.405428
C9 N12 1.324463
C10 H11 1.080719
N12 H15 1.013861
O13 H14 0.964511
C18 N19 1.148520
C20 H23 1.090485
C20 H22 1.090485
C20 H21 1.088123

Total SCF energy

Value Units
Total Energy -609.13085415 Eh
Nuclear Repulsion 808.79011509 Eh
Electronic Energy -1417.92096924 Eh
One Electron Energy -2412.79806151 Eh
Two Electron Energy 994.87709226 Eh
Potential Energy -1215.18998705 Eh
Kinetic Energy 606.05913290 Eh
Virial Ratio 2.00506835
Dispersion correction -0.008168463 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -13.53736 10.18208 -3.35529
y 0.03162 0.24629 0.27790
z -0.00000 0.00000 -0.00000
μ [Debye] 8.55766

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -609.13085415 Eh
Final Single Point Energy -609.14121462
Nuclear Repulsion 808.79011509 Eh
Zero point vibrational energy 0.18175529 Eh
Dispersion correction -0.008168463 Eh
Total enthalpy -608.94702294 Eh
Final Gibbs free energy -608.99627756 Eh

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