GENERAL INFO

Title: C_33_R_1_33_R_1_33_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487099
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H8
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 C13 1.329464
C1 C2 1.398249
C1 C6 1.469892
C2 C3 1.381793
C2 H14 1.083052
C3 H15 1.081383
C3 C4 1.392456
C4 C5 1.419320
C4 H16 1.083150
C5 C6 1.358235
C5 H17 1.083807
C6 C7 1.494410
C7 C8 1.358252
C7 C12 1.470005
C8 C9 1.419342
C8 H18 1.083801
C9 C10 1.392528
C9 H19 1.083129
C10 C11 1.381712
C10 H20 1.081383
C11 H21 1.083062
C11 C12 1.398323
C12 C13 1.329154

Total SCF energy

Value Units
Total Energy -498.22946122 Eh
Nuclear Repulsion 669.08313256 Eh
Electronic Energy -1167.31259378 Eh
One Electron Energy -1968.66804830 Eh
Two Electron Energy 801.35545452 Eh
Potential Energy -992.83261118 Eh
Kinetic Energy 494.60314996 Eh
Virial Ratio 2.00733176

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.04062 -0.04160 -0.00098
y -2.62609 2.80040 0.17432
z -1.60967 1.73006 0.12039
μ [Debye] 0.53848

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -498.22946122 Eh
Dispersion correction -0.01407191 Eh
Final Single Point Energy -498.21824753 Eh
Nuclear Repulsion 669.08313256 Eh
Zero point vibrational energy 0.16628289 Eh
Total enthalpy -498.04182313 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01023488 Eh
Rotational entropy 0.01451729 Eh
Translational entropy 0.01957365 Eh
Final entropy 0.04432582 Eh
Final Gibbs free energy -498.08614895 Eh

Report data Creative Commons License
This HTML file Creative Commons License