GENERAL INFO

Title: /bare_ions MDA_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200845
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 1.428289
O1 C8 1.352569
O2 C13 1.425381
O2 C10 1.352740
N3 C5 1.525680
N3 H24 1.020255
N3 H23 1.019351
N3 H27 1.019075
C4 C5 1.527585
C4 C6 1.509171
C4 H15 1.094646
C4 H14 1.094422
C5 C11 1.513517
C5 H16 1.090943
C6 C7 1.404216
C6 C9 1.386082
C7 C8 1.370156
C7 H17 1.082340
C8 C10 1.388875
C9 C12 1.398763
C9 H18 1.084236
C10 C12 1.370149
C11 H20 1.092396
C11 H19 1.090840
C11 H21 1.088044
C12 H22 1.080572
C13 H26 1.092444
C13 H25 1.089013

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 -0.009935622 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 20.06534 -13.81217 6.25317
y -1.69646 1.55735 -0.13911
z 1.13054 -1.11704 0.01351
μ [Debye] 15.89826

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -594.50296221 Eh
Nuclear Repulsion 804.07102386 Eh
Zero point vibrational energy 0.23517517 Eh
Dispersion correction -0.009935622 Eh

Report data Creative Commons License
This HTML file Creative Commons License