GENERAL INFO

Title: Si_36_P_1_36_F_P_1_36_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488605
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2P2Si
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
F1 Si2 1.618076
Si2 F3 1.614391
P4 C6 1.862046
P4 C5 1.861544
C5 H11 1.089256
C5 H12 1.090748
C5 H10 1.090304
C6 H14 1.089532
C6 H13 1.091346
C6 H15 1.089952
P7 C8 1.857378
P7 C9 1.857915
C8 H16 1.089136
C8 H18 1.088605
C8 H17 1.089791
C9 H20 1.089856
C9 H21 1.088620
C9 H19 1.089599

Total SCF energy

Value Units
Total Energy -1329.83381429 Eh
Nuclear Repulsion 798.95303771 Eh
Electronic Energy -2128.78685201 Eh
One Electron Energy -3429.36866190 Eh
Two Electron Energy 1300.58180990 Eh
Potential Energy -2655.31033509 Eh
Kinetic Energy 1325.47652079 Eh
Virial Ratio 2.00328734

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.29998 -2.00119 0.29880
y 2.21630 -2.06434 0.15196
z -13.41994 12.51485 -0.90508
μ [Debye] 2.45325

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1329.83381429 Eh
Dispersion correction -0.01267521 Eh
Final Single Point Energy -1329.82524454 Eh
Nuclear Repulsion 798.95303771 Eh
Zero point vibrational energy 0.1651023 Eh
Total enthalpy -1329.64489649 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02070683 Eh
Rotational entropy 0.01457473 Eh
Translational entropy 0.01976657 Eh
Final entropy 0.05504813 Eh
Final Gibbs free energy -1329.69994462 Eh

Report data Creative Commons License
This HTML file Creative Commons License