GENERAL INFO

Title: MDA_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285274
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 1.428381
O1 C8 1.352591
O2 C13 1.425463
O2 C10 1.352749
N3 C5 1.525687
N3 H24 1.020257
N3 H23 1.019354
N3 H27 1.019081
C4 C5 1.527529
C4 C6 1.509162
C4 H15 1.094653
C4 H14 1.094427
C5 C11 1.513460
C5 H16 1.090952
C6 C7 1.404290
C6 C9 1.386023
C7 C8 1.370085
C7 H17 1.082344
C8 C10 1.388872
C9 C12 1.398819
C9 H18 1.084234
C10 C12 1.370086
C11 H20 1.092390
C11 H19 1.090856
C11 H21 1.088053
C12 H22 1.080569
C13 H26 1.092312
C13 H25 1.089137

Total SCF energy

Value Units
Total Energy -594.50296221 Eh
Nuclear Repulsion 804.07102386 Eh
Electronic Energy -1398.57398607 Eh
One Electron Energy -2388.22369646 Eh
Two Electron Energy 989.64971040 Eh
Potential Energy -1186.40068834 Eh
Kinetic Energy 591.89772613 Eh
Virial Ratio 2.00440150
Dispersion correction -0.009935594 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 20.06520 -13.81224 6.25295
y -1.71164 1.56894 -0.14270
z 1.15766 -1.13475 0.02291
μ [Debye] 15.89799

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -594.50296221 Eh
Nuclear Repulsion 804.07102386 Eh
Zero point vibrational energy 0.2351687 Eh
Dispersion correction -0.009935594 Eh

Report data Creative Commons License
This HTML file Creative Commons License