GENERAL INFO

Title: /bare_ions MDA_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200844
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C10H14NO2
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
O1 C13 1.429455
O1 C8 1.348548
O2 C13 1.426269
O2 C10 1.349991
N3 C5 1.516627
N3 H23 1.029512
N3 H24 1.019563
N3 H27 1.017340
C4 C5 1.530047
C4 C6 1.508526
C4 H15 1.093498
C4 H14 1.090789
C5 C11 1.513605
C5 H16 1.090964
C6 C7 1.408243
C6 C9 1.388679
C7 C8 1.368934
C7 H17 1.082693
C8 C10 1.393327
C9 C12 1.403570
C9 H18 1.084782
C10 C12 1.367956
C11 H20 1.092021
C11 H19 1.090534
C11 H21 1.088700
C12 H22 1.080632
C13 H26 1.091933
C13 H25 1.088610

Total SCF energy

Value Units
Total Energy -594.51099885 Eh
Nuclear Repulsion 809.61565136 Eh
Electronic Energy -1404.12665021 Eh
One Electron Energy -2398.43312444 Eh
Two Electron Energy 994.30647423 Eh
Potential Energy -1186.41461360 Eh
Kinetic Energy 591.90361475 Eh
Virial Ratio 2.00440508
Dispersion correction -0.010234629 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 19.95882 -16.10563 3.85319
y 0.04153 0.37250 0.41403
z 1.30561 0.19271 1.49832
μ [Debye] 10.56099

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -594.51099885 Eh
Nuclear Repulsion 809.61565136 Eh
Zero point vibrational energy 0.23528728 Eh
Dispersion correction -0.010234629 Eh

Report data Creative Commons License
This HTML file Creative Commons License