GENERAL INFO

Title: Si_2_P_1_2_F_1_P_1_2_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488518
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4FSi
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 1

Bond distances

Atom1 Atom2 Distance
Si1 C3 1.811097
Si1 H4 1.465106
Si1 F2 1.565123
C3 H5 1.096308
C3 H6 1.090261
C3 H7 1.095131

Total SCF energy

Value Units
Total Energy -428.95251692 Eh
Nuclear Repulsion 108.37340343 Eh
Electronic Energy -537.32592035 Eh
One Electron Energy -800.57144539 Eh
Two Electron Energy 263.24552504 Eh
Potential Energy -856.38363332 Eh
Kinetic Energy 427.43111640 Eh
Virial Ratio 2.00355941

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.65062 4.94076 -0.70986
y 3.30900 -2.13796 1.17104
z 0.02080 -0.01250 0.00829
μ [Debye] 3.48077

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -428.95251692 Eh
Dispersion correction -0.00198937 Eh
Final Single Point Energy -428.94769194 Eh
Nuclear Repulsion 108.37340343 Eh
Zero point vibrational energy 0.04853696 Eh
Total enthalpy -428.89346916 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00337704 Eh
Rotational entropy 0.01105931 Eh
Translational entropy 0.01821973 Eh
Final entropy 0.03265608 Eh
Final Gibbs free energy -428.92612524 Eh

Report data Creative Commons License
This HTML file Creative Commons License