GENERAL INFO

Title: Si_4_P_1_4_F_1_P_1_4_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488684
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6FSi
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 1.767735
Si1 H9 1.463796
Si1 F2 1.572493
C3 C8 1.410164
C3 C4 1.411358
C4 C5 1.378956
C4 H10 1.084194
C5 C6 1.391733
C5 H11 1.080894
C6 C7 1.393553
C6 H12 1.082087
C7 C8 1.377367
C7 H13 1.080824
C8 H14 1.082334

Total SCF energy

Value Units
Total Energy -620.28601785 Eh
Nuclear Repulsion 394.68261042 Eh
Electronic Energy -1014.96862827 Eh
One Electron Energy -1622.78692780 Eh
Two Electron Energy 607.81829953 Eh
Potential Energy -1237.55097702 Eh
Kinetic Energy 617.26495917 Eh
Virial Ratio 2.00489427

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.59269 9.01198 0.41929
y -2.85646 2.08126 -0.77520
z 1.99226 -1.94108 0.05119
μ [Debye] 2.24393

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -620.28601785 Eh
Dispersion correction -0.00801952 Eh
Final Single Point Energy -620.27659481 Eh
Nuclear Repulsion 394.68261042 Eh
Zero point vibrational energy 0.10573018 Eh
Total enthalpy -620.16278915 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00721157 Eh
Rotational entropy 0.01363319 Eh
Translational entropy 0.01918952 Eh
Final entropy 0.04003427 Eh
Final Gibbs free energy -620.20282342 Eh

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