GENERAL INFO

Title: Si_3_P_1_3_O_P_1_3_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488655
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H6OSi
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
C1 Si2 1.865448
C1 H7 1.087876
C1 H6 1.091918
C1 H5 1.092007
Si2 C3 1.866514
Si2 O4 1.523053
C3 H8 1.088161
C3 H9 1.091202
C3 H10 1.092555

Total SCF energy

Value Units
Total Energy -443.87467046 Eh
Nuclear Repulsion 160.83127071 Eh
Electronic Energy -604.70594117 Eh
One Electron Energy -930.78165907 Eh
Two Electron Energy 326.07571790 Eh
Potential Energy -886.00135131 Eh
Kinetic Energy 442.12668085 Eh
Virial Ratio 2.00395359

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.42860 -0.31330 0.11530
y -6.14796 4.48435 -1.66362
z 2.28076 -1.65257 0.62819
μ [Debye] 4.52950

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -443.87467046 Eh
Dispersion correction -0.00367131 Eh
Final Single Point Energy -443.87049434 Eh
Nuclear Repulsion 160.83127071 Eh
Zero point vibrational energy 0.07887856 Eh
Total enthalpy -443.78415564 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00675719 Eh
Rotational entropy 0.01202403 Eh
Translational entropy 0.01844776 Eh
Final entropy 0.03722897 Eh
Final Gibbs free energy -443.82138461 Eh

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