GENERAL INFO

Title: 6OMe_MQOH_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285475
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H12NO2
Calculation type: Geometry optimization Minimum
Method: ( 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 1.415178
C1 C2 1.381241
C1 O18 1.332465
C2 C3 1.397163
C2 H16 1.080845
C3 C8 1.420356
C3 C4 1.403810
C4 C5 1.405540
C4 N12 1.370275
C5 C6 1.369865
C5 O13 1.349371
C6 H17 1.081488
H7 C8 1.083125
C8 C10 1.363588
C9 C23 1.489177
C9 C10 1.406875
C9 N12 1.321720
C10 H11 1.080729
N12 H15 1.013118
O13 H14 0.958618
O18 C19 1.420427
C19 H20 1.091915
C19 H22 1.091914
C19 H21 1.085123
C23 H26 1.090311
C23 H24 1.090310
C23 H25 1.088341

Total SCF energy

Value Units
Total Energy -631.43856596 Eh
Nuclear Repulsion 862.01058233 Eh
Electronic Energy -1493.44914830 Eh
One Electron Energy -2551.46128763 Eh
Two Electron Energy 1058.01213933 Eh
Potential Energy -1259.68343751 Eh
Kinetic Energy 628.24487154 Eh
Virial Ratio 2.00508352
Dispersion correction -0.008980414 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.63909 -0.28289 1.35620
y 1.44268 -0.62755 0.81512
z 0.00008 -0.00005 0.00003
μ [Debye] 4.02192

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -631.43856596 Eh
Nuclear Repulsion 862.01058233 Eh
Zero point vibrational energy 0.21575939 Eh
Dispersion correction -0.008980414 Eh

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