GENERAL INFO

Title: Si_34_P_1_34_O_P_1_34_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488584
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8O2Si
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 1.522100
Si2 C11 1.821325
Si2 C3 1.822195
C3 C8 1.403181
C3 C4 1.397615
C4 C5 1.395305
C4 O9 1.352709
C5 H16 1.081906
C5 C6 1.378284
C6 C7 1.394685
C6 H17 1.082039
C7 C8 1.377100
C7 H18 1.081142
C8 H19 1.082792
O9 C10 1.352394
C10 C15 1.395161
C10 C11 1.397361
C11 C12 1.402912
C12 H20 1.082799
C12 C13 1.377067
C13 H21 1.081084
C13 C14 1.394639
C14 C15 1.378225
C14 H22 1.082012
C15 H23 1.081893

Total SCF energy

Value Units
Total Energy -900.38599226 Eh
Nuclear Repulsion 1001.19808214 Eh
Electronic Energy -1901.58407440 Eh
One Electron Energy -3219.66931026 Eh
Two Electron Energy 1318.08523586 Eh
Potential Energy -1795.62801654 Eh
Kinetic Energy 895.24202429 Eh
Virial Ratio 2.00574590

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.25267 -0.15380 0.09887
y 3.92687 -2.40716 1.51971
z 2.70907 -1.62958 1.07950
μ [Debye] 4.74479

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -900.38599226 Eh
Dispersion correction -0.01700103 Eh
Final Single Point Energy -900.37084693 Eh
Nuclear Repulsion 1001.19808214 Eh
Zero point vibrational energy 0.17507087 Eh
Total enthalpy -900.18384414 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01350814 Eh
Rotational entropy 0.01522943 Eh
Translational entropy 0.01993732 Eh
Final entropy 0.04867489 Eh
Final Gibbs free energy -900.23251903 Eh

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