GENERAL INFO

Title: Si_3_P_1_3_F_P_1_3_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488652
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H6F2Si
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
C1 Si2 1.857790
C1 H8 1.090831
C1 H7 1.090621
C1 H6 1.090023
Si2 C5 1.858434
Si2 F4 1.613121
Si2 F3 1.612387
C5 H9 1.091046
C5 H11 1.090825
C5 H10 1.089993

Total SCF energy

Value Units
Total Energy -568.27023480 Eh
Nuclear Repulsion 254.83001913 Eh
Electronic Energy -823.10025393 Eh
One Electron Energy -1293.61991404 Eh
Two Electron Energy 470.51966011 Eh
Potential Energy -1133.94026140 Eh
Kinetic Energy 565.67002660 Eh
Virial Ratio 2.00459669

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.76522 0.69619 -0.06903
y 8.89679 -7.99613 0.90065
z 0.52927 -0.47627 0.05299
μ [Debye] 2.29993

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -568.2702348 Eh
Dispersion correction -0.00388839 Eh
Final Single Point Energy -568.26104399 Eh
Nuclear Repulsion 254.83001913 Eh
Zero point vibrational energy 0.08232746 Eh
Total enthalpy -568.170603 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00747216 Eh
Rotational entropy 0.01256388 Eh
Translational entropy 0.01881567 Eh
Final entropy 0.03885171 Eh
Final Gibbs free energy -568.20945471 Eh

Report data Creative Commons License
This HTML file Creative Commons License