GENERAL INFO

Title: C_33_P_1_33_O_P_1_33_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487096
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 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.202779
C2 C10 1.490716
C2 C3 1.490657
C3 C8 1.377823
C3 C4 1.396847
C4 C5 1.380506
C4 C9 1.473961
C5 C6 1.393668
C5 H15 1.082511
C6 C7 1.388682
C6 H16 1.082124
C7 H17 1.081625
C7 C8 1.392287
C8 H18 1.082336
C9 C14 1.380386
C9 C10 1.397225
C10 C11 1.378025
C11 C12 1.392394
C11 H19 1.082359
C12 H20 1.081661
C12 C13 1.388670
C13 H21 1.082127
C13 C14 1.393825
C14 H22 1.082505

Total SCF energy

Value Units
Total Energy -574.18654449 Eh
Nuclear Repulsion 781.12341840 Eh
Electronic Energy -1355.30996289 Eh
One Electron Energy -2326.56702555 Eh
Two Electron Energy 971.25706266 Eh
Potential Energy -1144.10392534 Eh
Kinetic Energy 569.91738085 Eh
Virial Ratio 2.00749085

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.43157 0.32421 -0.10736
y -4.54105 3.43589 -1.10516
z -2.84694 2.15244 -0.69450
μ [Debye] 3.32891

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.18654449 Eh
Dispersion correction -0.01570335 Eh
Final Single Point Energy -574.17401962 Eh
Nuclear Repulsion 781.1234184 Eh
Zero point vibrational energy 0.17543088 Eh
Total enthalpy -573.98838365 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0104183 Eh
Rotational entropy 0.01480379 Eh
Translational entropy 0.01970533 Eh
Final entropy 0.04492741 Eh
Final Gibbs free energy -574.03331106 Eh

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