GENERAL INFO

Title: Si_39_P_1_39_O_P_1_39_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488644
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4OP2Si
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
P1 H6 1.411669
P1 H5 1.414962
Si2 O4 1.523300
P3 H7 1.411356
P3 H8 1.415186

Total SCF energy

Value Units
Total Energy -1048.50944212 Eh
Nuclear Repulsion 254.93127354 Eh
Electronic Energy -1303.44071566 Eh
One Electron Energy -1958.86187145 Eh
Two Electron Energy 655.42115579 Eh
Potential Energy -2095.04377549 Eh
Kinetic Energy 1046.53433336 Eh
Virial Ratio 2.00188729

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.06305 -0.01214 -0.07519
y -1.48082 0.27141 -1.20940
z -0.73542 0.12775 -0.60766
μ [Debye] 3.44558

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1048.50944212 Eh
Dispersion correction -0.00405228 Eh
Final Single Point Energy -1048.50744587 Eh
Nuclear Repulsion 254.93127354 Eh
Zero point vibrational energy 0.04115932 Eh
Total enthalpy -1048.45835995 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00736844 Eh
Rotational entropy 0.01309181 Eh
Translational entropy 0.01900706 Eh
Final entropy 0.03946732 Eh
Final Gibbs free energy -1048.49782727 Eh

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