GENERAL INFO

Title: Si_1_P_1_1_O_P_1_1_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488392
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H2OSi
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
Si1 O2 1.521882
Si1 H3 1.482647
Si1 H4 1.482952

Total SCF energy

Value Units
Total Energy -365.37105541 Eh
Nuclear Repulsion 52.33631026 Eh
Electronic Energy -417.70736567 Eh
One Electron Energy -610.01945419 Eh
Two Electron Energy 192.31208852 Eh
Potential Energy -729.77284647 Eh
Kinetic Energy 364.40179106 Eh
Virial Ratio 2.00265988

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.12318 0.89991 -1.22326
y 1.22991 -0.52246 0.70745
z 0.11992 -0.04961 0.07031
μ [Debye] 3.59626

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -365.37105541 Eh
Dispersion correction -0.00083604 Eh
Final Single Point Energy -365.3677789 Eh
Nuclear Repulsion 52.33631026 Eh
Zero point vibrational energy 0.01909221 Eh
Total enthalpy -365.34465865 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00031814 Eh
Rotational entropy 0.00920313 Eh
Translational entropy 0.01777457 Eh
Final entropy 0.02729584 Eh
Final Gibbs free energy -365.37195449 Eh

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