GENERAL INFO

Title: Si_33_P_1_33_O_P_1_33_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488572
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8OSi
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
O1 Si2 1.520283
Si2 C3 1.848293
Si2 C10 1.847001
C3 C8 1.386035
C3 C4 1.404977
C4 C5 1.386705
C4 C9 1.485933
C5 C6 1.389355
C5 H15 1.082349
C6 C7 1.387567
C6 H16 1.082199
C7 C8 1.389200
C7 H17 1.081674
C8 H18 1.082515
C9 C14 1.386720
C9 C10 1.404643
C10 C11 1.385970
C11 C12 1.388983
C11 H19 1.082510
C12 H20 1.081598
C12 C13 1.387543
C13 C14 1.389551
C13 H21 1.082198
C14 H22 1.082287

Total SCF energy

Value Units
Total Energy -825.30934489 Eh
Nuclear Repulsion 876.38924890 Eh
Electronic Energy -1701.69859379 Eh
One Electron Energy -2867.58765726 Eh
Two Electron Energy 1165.88906346 Eh
Potential Energy -1645.91756726 Eh
Kinetic Energy 820.60822237 Eh
Virial Ratio 2.00572883

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.78972 -0.58958 0.20013
y -7.93506 5.92076 -2.01431
z -2.31463 1.74016 -0.57447
μ [Debye] 5.34836

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -825.30934489 Eh
Dispersion correction -0.01637945 Eh
Final Single Point Energy -825.29947138 Eh
Nuclear Repulsion 876.3892489 Eh
Zero point vibrational energy 0.17027584 Eh
Total enthalpy -825.11805656 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01218269 Eh
Rotational entropy 0.0150571 Eh
Translational entropy 0.01982634 Eh
Final entropy 0.04706613 Eh
Final Gibbs free energy -825.16512269 Eh

Report data Creative Commons License
This HTML file Creative Commons License