GENERAL INFO

Title: B13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484531
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H13O
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 1.085571
C1 C2 1.399452
C1 C6 1.394787
C2 C3 1.376272
C2 C27 1.500598
C3 H7 1.086403
C3 C4 1.417165
C4 C10 1.400963
C4 C5 1.417834
C5 H8 1.082711
C5 C6 1.376859
C6 H9 1.082910
C10 H11 1.088196
C10 C25 1.461151
H12 C25 1.089133
H13 C25 1.086163
C14 C16 1.395661
C14 C25 1.539798
C14 C15 1.394371
C15 H18 1.085133
C15 C17 1.385962
C16 C19 1.385703
C16 H20 1.085341
C17 H22 1.083452
C17 C21 1.390694
C19 H23 1.083484
C19 C21 1.391318
C21 H24 1.083820
C27 H29 1.106676
C27 O28 1.199580

Total SCF energy

Value Units
Total Energy -654.79649620067971 Eh
Nuclear Repulsion 952.06141334564597 Eh
Electronic Energy -1606.85790583043763 Eh
One Electron Energy -2756.39363490927872 Eh
Two Electron Energy 1149.53572907884109 Eh
Potential Energy -1306.49505157947897 Eh
Kinetic Energy 651.69855537879937 Eh
Virial Ratio 2.00475364076890

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.787158991 -0.045292861 0.741866130
y 8.839561500 -7.822031477 1.017530023
z -2.361890593 1.355565310 -1.006325283
μ [Debye] 4.097283198

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -654.7964962 Eh
Dispersion correction -0.06856446 Eh
Final Single Point Energy -654.8662519 Eh
Nuclear Repulsion 952.06141335 Eh
Zero point vibrational energy 0.238326 Eh
Total enthalpy -654.61359376 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01842431 Eh
Rotational entropy 0.01559798 Eh
Translational entropy 0.01991708 Eh
Final entropy 0.05393937 Eh
Final Gibbs free energy -654.66753314 Eh

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