GENERAL INFO

Title: Si_2_P_1_2_O_P_1_2_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488524
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4OSi
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 C2 1.858952
Si1 H4 1.487341
Si1 O3 1.522081
C2 H5 1.092369
C2 H7 1.087941
C2 H6 1.092034

Total SCF energy

Value Units
Total Energy -404.62395789 Eh
Nuclear Repulsion 101.70811905 Eh
Electronic Energy -506.33207694 Eh
One Electron Energy -760.60145429 Eh
Two Electron Energy 254.26937735 Eh
Potential Energy -807.88550036 Eh
Kinetic Energy 403.26154247 Eh
Virial Ratio 2.00337849

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.96471 3.72569 -1.23902
y 2.04559 -1.07975 0.96584
z 1.37503 -0.82582 0.54921
μ [Debye] 4.23013

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -404.62395789 Eh
Dispersion correction -0.00213155 Eh
Final Single Point Energy -404.6199415 Eh
Nuclear Repulsion 101.70811905 Eh
Zero point vibrational energy 0.04918152 Eh
Total enthalpy -404.5652119 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00301856 Eh
Rotational entropy 0.01095734 Eh
Translational entropy 0.01815079 Eh
Final entropy 0.03212669 Eh
Final Gibbs free energy -404.59733859 Eh

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