GENERAL INFO

Title: Si_35_R_1_35_R_1_35_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488599
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H3PSi
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 2

Bond distances

Atom1 Atom2 Distance
Si1 H3 1.488535
P2 H5 1.423090
P2 H4 1.422975

Total SCF energy

Value Units
Total Energy -630.94486937 Eh
Nuclear Repulsion 75.06381924 Eh
Electronic Energy -706.00868861 Eh
One Electron Energy -1007.09158297 Eh
Two Electron Energy 301.08289436 Eh
Potential Energy -1261.05172812 Eh
Kinetic Energy 630.10685874 Eh
Virial Ratio 2.00132995

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.52203 0.84988 1.37192
y -0.00487 -0.00923 -0.01410
z -1.25559 0.42703 -0.82856
μ [Debye] 4.07392

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -630.94486937 Eh
Dispersion correction -0.00162617 Eh
Final Single Point Energy -630.94284212 Eh
Nuclear Repulsion 75.06381924 Eh
Zero point vibrational energy 0.0242731 Eh
Total enthalpy -630.91349136 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00192514 Eh
Rotational entropy 0.01034827 Eh
Translational entropy 0.01819613 Eh
Final entropy 0.03046954 Eh
Final Gibbs free energy -630.9439609 Eh

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