GENERAL INFO

Title: Si_12_P_1_12_O_P_1_12_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488296
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4N2OSi
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
N1 Si2 1.689419
N1 H5 1.004993
N1 H6 1.004202
Si2 O4 1.518891
Si2 N3 1.689296
N3 H8 1.004739
N3 H7 1.004311

Total SCF energy

Value Units
Total Energy -475.94816045 Eh
Nuclear Repulsion 168.46579688 Eh
Electronic Energy -644.41395732 Eh
One Electron Energy -991.79061497 Eh
Two Electron Energy 347.37665764 Eh
Potential Energy -949.96641526 Eh
Kinetic Energy 474.01825482 Eh
Virial Ratio 2.00407137

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.31263 -0.15395 0.15868
y -4.32508 2.17297 -2.15211
z 0.81245 -0.41220 0.40026
μ [Debye] 5.57863

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -475.94816045 Eh
Dispersion correction -0.0028514 Eh
Final Single Point Energy -475.94285516 Eh
Nuclear Repulsion 168.46579688 Eh
Zero point vibrational energy 0.05816361 Eh
Total enthalpy -475.87802869 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00448072 Eh
Rotational entropy 0.01184378 Eh
Translational entropy 0.018485 Eh
Final entropy 0.0348095 Eh
Final Gibbs free energy -475.91283819 Eh

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