GENERAL INFO

Title: 7Me_MQOH_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285470
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H12NO
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 1.412424
C1 C2 1.366229
C1 H17 1.082507
C2 C3 1.408723
C2 H16 1.081489
C3 C8 1.412218
C3 C4 1.402573
C4 C5 1.404115
C4 N12 1.370270
C5 C6 1.376743
C5 O13 1.352857
C6 C18 1.500254
H7 C8 1.083358
C8 C10 1.368104
C9 C22 1.489307
C9 C10 1.401512
C9 N12 1.326039
C10 H11 1.080527
N12 H15 1.013088
O13 H14 0.959029
C18 H19 1.093010
C18 H20 1.093010
C18 H21 1.086941
C22 H25 1.090252
C22 H24 1.090251
C22 H23 1.088227

Total SCF energy

Value Units
Total Energy -556.22273907 Eh
Nuclear Repulsion 763.19792206 Eh
Electronic Energy -1319.42066113 Eh
One Electron Energy -2251.58909919 Eh
Two Electron Energy 932.16843806 Eh
Potential Energy -1109.53520807 Eh
Kinetic Energy 553.31246900 Eh
Virial Ratio 2.00525972
Dispersion correction -0.008618031 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.02307 -0.91924 -0.89616
y -2.25589 1.87975 -0.37614
z -0.00000 0.00000 -0.00000
μ [Debye] 2.47038

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -556.22273907 Eh
Final Single Point Energy -556.23304938
Nuclear Repulsion 763.19792206 Eh
Zero point vibrational energy 0.21063226 Eh
Dispersion correction -0.008618031 Eh
Total enthalpy -556.00985005 Eh
Final Gibbs free energy -556.05917438 Eh

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