GENERAL INFO

Title: B11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484529
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 H26 1.086379
C1 C2 1.397697
C1 C6 1.395691
C2 O27 1.348667
C2 C3 1.384119
C3 H7 1.084154
C3 C4 1.412712
C4 C10 1.402752
C4 C5 1.415595
C5 H8 1.081528
C5 C6 1.375395
C6 H9 1.083012
C10 C25 1.460848
C10 H11 1.088126
H12 C25 1.089288
H13 C25 1.086018
C14 C25 1.539708
C14 C16 1.395441
C14 C15 1.394070
C15 C17 1.386238
C15 H18 1.085030
C16 C19 1.385676
C16 H20 1.085300
C17 C21 1.390396
C17 H22 1.083477
C19 H23 1.083498
C19 C21 1.391349
C21 H24 1.083833
O27 H28 0.964062

Total SCF energy

Value Units
Total Energy -616.67989219955086 Eh
Nuclear Repulsion 881.91722568059004 Eh
Electronic Energy -1498.59712130200023 Eh
One Electron Energy -2566.69088908528283 Eh
Two Electron Energy 1068.09376778328260 Eh
Potential Energy -1230.42732751641051 Eh
Kinetic Energy 613.74743531685965 Eh
Virial Ratio 2.00477795378677

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.313874924 0.428492521 0.114617597
y 3.813679484 -4.845699233 -1.032019749
z -2.140314815 1.595692013 -0.544622803
μ [Debye] 2.980322868

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -616.6798922 Eh
Dispersion correction -0.06468816 Eh
Final Single Point Energy -616.7457907 Eh
Nuclear Repulsion 881.91722568 Eh
Zero point vibrational energy 0.23331052 Eh
Total enthalpy -616.4990471 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01649284 Eh
Rotational entropy 0.0153537 Eh
Translational entropy 0.01983337 Eh
Final entropy 0.05167991 Eh
Final Gibbs free energy -616.55072701 Eh

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