GENERAL INFO

Title: 5OMe_MQOH_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285488
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H12NO2
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 1.407077
C1 C2 1.373624
C1 H17 1.079610
C2 C3 1.424998
C2 O18 1.336072
C3 C8 1.407757
C3 C4 1.402051
C4 C5 1.403564
C4 N12 1.369201
C5 C6 1.367409
C5 O13 1.356828
C6 H16 1.083544
H7 C8 1.081994
C8 C10 1.370572
C9 C23 1.489473
C9 C10 1.398480
C9 N12 1.327795
C10 H11 1.080423
N12 H15 1.013173
O13 H14 0.958148
O18 C19 1.421888
C19 H21 1.091552
C19 H22 1.091552
C19 H20 1.085077
C23 H24 1.090181
C23 H26 1.090176
C23 H25 1.088220

Total SCF energy

Value Units
Total Energy -631.43942633 Eh
Nuclear Repulsion 871.61168769 Eh
Electronic Energy -1503.05111402 Eh
One Electron Energy -2570.71782919 Eh
Two Electron Energy 1067.66671518 Eh
Potential Energy -1259.68322205 Eh
Kinetic Energy 628.24379572 Eh
Virial Ratio 2.00508661
Dispersion correction -0.009148679 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.24151 -0.78160 -1.02311
y -2.87157 3.06548 0.19391
z 0.00018 -0.00016 0.00002
μ [Debye] 2.64683

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -631.43942633 Eh
Final Single Point Energy -631.45047554
Nuclear Repulsion 871.61168769 Eh
Zero point vibrational energy 0.21575012 Eh
Dispersion correction -0.009148679 Eh
Total enthalpy -631.22126229 Eh
Final Gibbs free energy -631.27255987 Eh

Report data Creative Commons License
This HTML file Creative Commons License