GENERAL INFO

Title: MDA_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285273
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: 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 1.429487
O1 C8 1.348472
O2 C13 1.426301
O2 C10 1.349904
N3 C5 1.516629
N3 H23 1.029513
N3 H24 1.019561
N3 H27 1.017347
C4 C5 1.529977
C4 C6 1.508520
C4 H15 1.093483
C4 H14 1.090790
C5 C11 1.513541
C5 H16 1.090942
C6 C7 1.408282
C6 C9 1.388622
C7 C8 1.368912
C7 H17 1.082676
C8 C10 1.393277
C9 C12 1.403595
C9 H18 1.084758
C10 C12 1.367944
C11 H20 1.092015
C11 H19 1.090534
C11 H21 1.088702
C12 H22 1.080617
C13 H26 1.091812
C13 H25 1.088719

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 -0.010235504 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 19.95814 -16.10699 3.85115
y 0.03743 0.37419 0.41163
z 1.33564 0.17058 1.50621
μ [Debye] 10.56283

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -594.51099885 Eh
Nuclear Repulsion 809.61565136 Eh
Zero point vibrational energy 0.23528049 Eh
Dispersion correction -0.010235504 Eh

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