GENERAL INFO

Title: Isomer_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479650
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 1.393159
C1 C2 1.385515
C1 H7 1.082533
C2 H8 1.087012
C2 C3 1.397746
C3 C4 1.394241
C3 C13 1.508489
C4 C5 1.384545
C4 H9 1.084696
C5 H10 1.084656
C5 C6 1.395357
C6 O11 1.349328
O11 H12 0.960945
C13 H14 1.089806
C13 H15 1.091781
C13 C16 1.538964
C16 N23 1.502134
C16 H17 1.091467
C16 C18 1.528036
C18 O24 1.204314
C18 O19 1.321662
O19 H20 0.968866
H21 N23 1.017464
H22 N23 1.031849
N23 H25 1.031909

Total SCF energy

Value Units
Total Energy -630.82248763781956 Eh
Nuclear Repulsion 817.25470915868016 Eh
Electronic Energy -1448.07719851264164 Eh
One Electron Energy -2464.08012429496239 Eh
Two Electron Energy 1016.00292578232074 Eh
Potential Energy -1259.13699194817809 Eh
Kinetic Energy 628.31450431035853 Eh
Virial Ratio 2.00399160501668

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -4.436621329 1.987703628 -2.448917702
y -2.431060493 2.842595720 0.411535227
z -1.075557800 1.294539280 0.218981479
μ [Debye] 6.336428673

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -630.82248764 Eh
Dispersion correction -0.05185524 Eh
Final Single Point Energy -630.87944304 Eh
Nuclear Repulsion 817.25470916 Eh
Zero point vibrational energy 0.21077341 Eh
Total enthalpy -630.65577248 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01553471 Eh
Rotational entropy 0.0148768 Eh
Translational entropy 0.0197209 Eh
Final entropy 0.05013241 Eh
Final Gibbs free energy -630.7059049 Eh

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