GENERAL INFO

Title: 5Me_MQOH_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285491
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 1.407336
C1 C2 1.370965
C1 H8 1.082344
C2 C18 1.500895
C2 C3 1.421779
C3 C9 1.414228
C3 C4 1.404164
C4 C5 1.406698
C4 N14 1.369156
C5 C6 1.366367
C5 O15 1.352294
C6 H10 1.083418
H7 C9 1.082309
C9 C12 1.368077
C11 C22 1.489075
C11 C12 1.400596
C11 N14 1.325221
C12 H13 1.080575
N14 H17 1.013512
O15 H16 0.958628
C18 H19 1.091272
C18 H20 1.091272
C18 H21 1.087370
C22 H25 1.090246
C22 H23 1.090246
C22 H24 1.088237

Total SCF energy

Value Units
Total Energy -556.22053463 Eh
Nuclear Repulsion 764.50622157 Eh
Electronic Energy -1320.72675620 Eh
One Electron Energy -2254.22945425 Eh
Two Electron Energy 933.50269805 Eh
Potential Energy -1109.53218730 Eh
Kinetic Energy 553.31165267 Eh
Virial Ratio 2.00525722
Dispersion correction -0.008713932 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.55408 0.51635 -1.03773
y -5.25120 5.41694 0.16574
z 0.00000 -0.00000 -0.00000
μ [Debye] 2.67112

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -556.22053463 Eh
Final Single Point Energy -556.23091839
Nuclear Repulsion 764.50622157 Eh
Zero point vibrational energy 0.21091636 Eh
Dispersion correction -0.008713932 Eh
Total enthalpy -556.00758993 Eh
Final Gibbs free energy -556.05649627 Eh

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