GENERAL INFO

Title: Si_30_P_1_30_F_1_P_1_30_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488530
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8FN2Si
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
N1 H11 1.011546
N1 H10 1.009571
N1 Si2 1.644119
Si2 N4 1.648213
Si2 F3 1.566821
N4 C9 1.425769
N4 C5 1.429995
C5 C6 1.322680
C5 H12 1.080375
C6 H13 1.081348
C6 C7 1.492206
C7 H14 1.095383
C7 H15 1.093989
C7 C8 1.491825
C8 C9 1.323121
C8 H16 1.081441
C9 H17 1.081481

Total SCF energy

Value Units
Total Energy -692.79028165 Eh
Nuclear Repulsion 522.70066643 Eh
Electronic Energy -1215.49094808 Eh
One Electron Energy -1975.54264666 Eh
Two Electron Energy 760.05169858 Eh
Potential Energy -1381.93493905 Eh
Kinetic Energy 689.14465740 Eh
Virial Ratio 2.00529007

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.70277 10.01296 1.31019
y -5.33082 4.64214 -0.68868
z -2.65313 1.86672 -0.78641
μ [Debye] 4.26032

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -692.79028165 Eh
Dispersion correction -0.00958166 Eh
Final Single Point Energy -692.77419634 Eh
Nuclear Repulsion 522.70066643 Eh
Zero point vibrational energy 0.13572958 Eh
Total enthalpy -692.62820556 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01142922 Eh
Rotational entropy 0.01398901 Eh
Translational entropy 0.01937995 Eh
Final entropy 0.04479818 Eh
Final Gibbs free energy -692.67300375 Eh

Report data Creative Commons License
This HTML file Creative Commons License