GENERAL INFO

Title: C_7_R_1_7_R_1_7_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487255
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CHF
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 F2 1.129499
C1 H3 1.202301

Total SCF energy

Value Units
Total Energy -137.00324717 Eh
Nuclear Repulsion 29.98259758 Eh
Electronic Energy -166.98584475 Eh
One Electron Energy -236.28849769 Eh
Two Electron Energy 69.30265294 Eh
Potential Energy -273.25816448 Eh
Kinetic Energy 136.25491731 Eh
Virial Ratio 2.00549213

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.18177 -0.30183 -2.48360
y -0.01873 -0.00208 -0.02081
z 0.00000 -0.00000 -0.00000
μ [Debye] 6.31304

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -137.00324717 Eh
Dispersion correction -0.00031246 Eh
Final Single Point Energy -137.00108059 Eh
Nuclear Repulsion 29.98259758 Eh
Zero point vibrational energy 0.01160343 Eh
Total enthalpy -136.98562509 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00009417 Eh
Rotational entropy 0.00126051 Eh
Translational entropy 0.01725825 Eh
Final entropy 0.01861292 Eh
Final Gibbs free energy -137.00423801 Eh

Report data Creative Commons License
This HTML file Creative Commons License