GENERAL INFO

Title: A5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484522
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H13O
Calculation type: Geometry optimization Minimum
Method: DFT ( wb97x-d3bj )

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 O27 1.319438
C1 C6 1.414327
C1 C2 1.413092
C2 C3 1.359303
C2 H7 1.082495
C3 C4 1.429561
C3 H8 1.085410
C4 C5 1.427178
C4 C11 1.565635
C4 C26 1.645154
C5 C6 1.360186
C5 H9 1.084136
C6 H10 1.084564
C11 C26 1.442224
C11 H12 1.081819
C11 H13 1.082096
H14 C26 1.083995
C15 C17 1.392568
C15 C26 1.484359
C15 C16 1.395063
C16 C18 1.385284
C16 H19 1.085620
C17 H21 1.084226
C17 C20 1.389263
C18 C22 1.391360
C18 H23 1.083682
C20 H24 1.083704
C20 C22 1.388265
C22 H25 1.083806
O27 H28 0.967444

Total SCF energy

Value Units
Total Energy -616.68747304387762 Eh
Nuclear Repulsion 903.32328853642275 Eh
Electronic Energy -1520.01074815923425 Eh
One Electron Energy -2609.13957695627187 Eh
Two Electron Energy 1089.12882879703761 Eh
Potential Energy -1230.43518332670055 Eh
Kinetic Energy 613.74771028282294 Eh
Virial Ratio 2.00478985536207

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.522649659 -1.460601942 0.062047717
y 3.653153450 -5.160780232 -1.507626782
z 0.994846926 -0.547086391 0.447760535
μ [Debye] 4.000630121

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -616.68747304 Eh
Dispersion correction -0.06498723 Eh
Final Single Point Energy -616.75353457 Eh
Nuclear Repulsion 903.32328854 Eh
Zero point vibrational energy 0.2343187 Eh
Total enthalpy -616.50623746 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01549568 Eh
Rotational entropy 0.01524047 Eh
Translational entropy 0.01983337 Eh
Final entropy 0.05056952 Eh
Final Gibbs free energy -616.55680698 Eh

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