GENERAL INFO

Title: C_34_R_1_34_R_1_34_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487111
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H8O
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
C1 C14 1.318988
C1 C2 1.417272
C1 C6 1.476670
C2 H15 1.081475
C2 C3 1.360960
C3 C4 1.414450
C3 H16 1.081857
C4 H17 1.082643
C4 C5 1.378824
C5 C6 1.382182
C5 H18 1.084618
C6 O7 1.323849
O7 C8 1.323756
C8 C9 1.382085
C8 C13 1.476173
C9 H19 1.084579
C9 C10 1.378747
C10 H20 1.082608
C10 C11 1.414429
C11 C12 1.360864
C11 H21 1.081925
C12 H22 1.081443
C12 C13 1.417102
C13 C14 1.319154

Total SCF energy

Value Units
Total Energy -573.35118979 Eh
Nuclear Repulsion 780.10329451 Eh
Electronic Energy -1353.45448430 Eh
One Electron Energy -2290.71362153 Eh
Two Electron Energy 937.25913723 Eh
Potential Energy -1142.59226186 Eh
Kinetic Energy 569.24107207 Eh
Virial Ratio 2.00722035

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.09851 -0.64988 -0.55137
y -0.06810 0.40873 0.34063
z 0.02723 -0.19625 -0.16902
μ [Debye] 1.70245

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -573.35118979 Eh
Dispersion correction -0.01502675 Eh
Final Single Point Energy -573.33506064 Eh
Nuclear Repulsion 780.10329451 Eh
Zero point vibrational energy 0.17218319 Eh
Total enthalpy -573.15226628 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01098311 Eh
Rotational entropy 0.01475069 Eh
Translational entropy 0.01970533 Eh
Final entropy 0.04543913 Eh
Final Gibbs free energy -573.19770541 Eh

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