GENERAL INFO

Title: Isomer_12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479661
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 H7 1.084532
C1 C2 1.390341
C1 C6 1.391300
C2 C3 1.392447
C2 H8 1.086321
C3 C4 1.399076
C3 C13 1.508666
C4 C5 1.379887
C4 H9 1.085742
C5 C6 1.398011
C5 H10 1.082618
C6 O11 1.349238
O11 H12 0.960967
C13 H14 1.093569
C13 H15 1.090541
C13 C16 1.538635
C16 N25 1.507175
C16 C18 1.520812
C16 H17 1.089176
C18 O19 1.190113
C18 O20 1.348413
O20 H21 0.968579
H22 N25 1.022016
H23 N25 1.019325
H24 N25 1.030711

Total SCF energy

Value Units
Total Energy -630.81700617891215 Eh
Nuclear Repulsion 789.90012396684040 Eh
Electronic Energy -1420.71712855435135 Eh
One Electron Energy -2409.30889642348484 Eh
Two Electron Energy 988.59176786913349 Eh
Potential Energy -1259.12266530470879 Eh
Kinetic Energy 628.30565912579675 Eh
Virial Ratio 2.00399701485517

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.481429056 -1.754842407 -1.273413351
y 0.813248449 -0.772507647 0.040740802
z 3.291756721 -0.741247893 2.550508828
μ [Debye] 7.246726569

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -630.81700618 Eh
Dispersion correction -0.0506593 Eh
Final Single Point Energy -630.87210315 Eh
Nuclear Repulsion 789.90012397 Eh
Zero point vibrational energy 0.21048854 Eh
Total enthalpy -630.64837098 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01631428 Eh
Rotational entropy 0.01494502 Eh
Translational entropy 0.0197209 Eh
Final entropy 0.0509802 Eh
Final Gibbs free energy -630.69935118 Eh

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