GENERAL INFO

Title: Isomer_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479658
Program: Orca 6.0.0 - RELEASE
Author: Griffin, Loebsack
Formula: C9H12NO3
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ 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 1.391587
C1 C2 1.389960
C1 H7 1.084561
C2 H8 1.086959
C2 C3 1.393978
C3 C4 1.399470
C3 C13 1.510081
C4 H9 1.084247
C4 C5 1.380646
C5 C6 1.397021
C5 H10 1.082666
C6 O11 1.349600
O11 H12 0.960901
C13 H14 1.089888
C13 H15 1.092188
C13 C16 1.535915
C16 H17 1.091753
C16 N23 1.507977
C16 C18 1.528562
C18 O24 1.190470
C18 O19 1.346335
O19 H20 0.968372
H21 N23 1.032339
H22 N23 1.021548
N23 H25 1.019234

Total SCF energy

Value Units
Total Energy -630.81642755492828 Eh
Nuclear Repulsion 817.58428821029452 Eh
Electronic Energy -1448.40071017712216 Eh
One Electron Energy -2464.73528679733772 Eh
Two Electron Energy 1016.33457662021556 Eh
Potential Energy -1259.12718530603479 Eh
Kinetic Energy 628.31075775110651 Eh
Virial Ratio 2.00398794668547

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -5.236855796 2.285956351 -2.950899445
y -4.179582852 3.546115170 -0.633467682
z 1.666080760 0.125968650 1.792049410
μ [Debye] 8.921866647

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -630.81642755 Eh
Dispersion correction -0.05192418 Eh
Final Single Point Energy -630.87294401 Eh
Nuclear Repulsion 817.58428821 Eh
Zero point vibrational energy 0.21070321 Eh
Total enthalpy -630.64922357 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01580316 Eh
Rotational entropy 0.01487812 Eh
Translational entropy 0.0197209 Eh
Final entropy 0.05040219 Eh
Final Gibbs free energy -630.69962576 Eh

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