GENERAL INFO

Title: C_5_R_1_5_R_1_5_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487231
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8
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 C2 1.376331
C1 H11 1.101315
C1 H9 1.100717
C1 H10 1.123548
C2 C3 1.299393
C3 C4 1.469182
C3 C8 1.464978
C4 H12 1.082517
C4 C5 1.356493
C5 H13 1.083134
C5 C6 1.412207
C6 H14 1.085177
C6 C7 1.413337
C7 C8 1.355856
C7 H15 1.083021
C8 H16 1.082326

Total SCF energy

Value Units
Total Energy -308.12656477 Eh
Nuclear Repulsion 317.11690864 Eh
Electronic Energy -625.24347340 Eh
One Electron Energy -1020.51264953 Eh
Two Electron Energy 395.26917613 Eh
Potential Energy -613.96784545 Eh
Kinetic Energy 305.84128069 Eh
Virial Ratio 2.00747212

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 3.52714 -1.45328 2.07387
y -0.10069 0.03375 -0.06694
z -0.05221 0.01812 -0.03409
μ [Debye] 5.27481

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -308.12656477 Eh
Dispersion correction -0.00838368 Eh
Final Single Point Energy -308.1164489 Eh
Nuclear Repulsion 317.11690864 Eh
Zero point vibrational energy 0.13213356 Eh
Total enthalpy -307.97569986 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0082488 Eh
Rotational entropy 0.01331174 Eh
Translational entropy 0.01892886 Eh
Final entropy 0.04048939 Eh
Final Gibbs free energy -308.01618925 Eh

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