GENERAL INFO

Title: Si_5_P_1_5_O_P_1_5_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488702
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8OSi
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 H11 1.091853
C1 H10 1.091569
C1 Si2 1.865317
C1 H12 1.088187
Si2 O9 1.523879
Si2 C3 1.846823
C3 C8 1.396360
C3 C4 1.397832
C4 C5 1.385061
C4 H13 1.082982
C5 C6 1.388352
C5 H14 1.081886
C6 C7 1.387735
C6 H15 1.082282
C7 C8 1.385894
C7 H16 1.081971
C8 H17 1.083812

Total SCF energy

Value Units
Total Energy -635.18986274 Eh
Nuclear Repulsion 470.10922372 Eh
Electronic Energy -1105.29908646 Eh
One Electron Energy -1802.97091693 Eh
Two Electron Energy 697.67183047 Eh
Potential Energy -1267.12343227 Eh
Kinetic Energy 631.93356954 Eh
Virial Ratio 2.00515290

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.47699 0.51551 -0.96147
y 5.47306 -3.94771 1.52535
z -2.06291 1.50885 -0.55406
μ [Debye] 4.79458

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -635.18986274 Eh
Dispersion correction -0.01006616 Eh
Final Single Point Energy -635.18093342 Eh
Nuclear Repulsion 470.10922372 Eh
Zero point vibrational energy 0.13573652 Eh
Total enthalpy -635.03536241 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0104857 Eh
Rotational entropy 0.01399791 Eh
Translational entropy 0.01930908 Eh
Final entropy 0.04379269 Eh
Final Gibbs free energy -635.0791551 Eh

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