GENERAL INFO

Title: Si_10_P_1_10_O_P_1_10_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488272
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H5FOSi
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 1.599214
Si2 C3 1.829305
Si2 O9 1.511760
C3 C4 1.397993
C3 C8 1.396458
C4 H10 1.082707
C4 C5 1.384830
C5 C6 1.387803
C5 H11 1.081709
C6 C7 1.388194
C6 H12 1.082204
C7 H13 1.081690
C7 C8 1.385146
C8 H14 1.082118

Total SCF energy

Value Units
Total Energy -695.07385936 Eh
Nuclear Repulsion 476.27209389 Eh
Electronic Energy -1171.34595325 Eh
One Electron Energy -1901.41018792 Eh
Two Electron Energy 730.06423467 Eh
Potential Energy -1386.61078155 Eh
Kinetic Energy 691.53692219 Eh
Virial Ratio 2.00511460

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.89828 10.03903 -1.85926
y -1.50921 2.20280 0.69359
z 0.88054 -0.61507 0.26547
μ [Debye] 5.08892

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -695.07385936 Eh
Dispersion correction -0.00831108 Eh
Final Single Point Energy -695.0640036 Eh
Nuclear Repulsion 476.27209389 Eh
Zero point vibrational energy 0.10114166 Eh
Total enthalpy -694.95415729 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00835427 Eh
Rotational entropy 0.01396471 Eh
Translational entropy 0.01934969 Eh
Final entropy 0.04166867 Eh
Final Gibbs free energy -694.99582597 Eh

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