GENERAL INFO

Title: Se_36_P_1_36_O_P_1_36_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488116
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4OP2Se
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 Se2 2.356405
P1 H5 1.417222
P1 H6 1.413974
Se2 P3 2.358109
Se2 O4 1.626292
P3 H8 1.414214
P3 H7 1.417438

Total SCF energy

Value Units
Total Energy -3159.75270428 Eh
Nuclear Repulsion 452.81456557 Eh
Electronic Energy -3612.56726985 Eh
One Electron Energy -5295.04072017 Eh
Two Electron Energy 1682.47345032 Eh
Potential Energy -6316.43748474 Eh
Kinetic Energy 3156.68478046 Eh
Virial Ratio 2.00097188

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.21890 1.15465 -0.06425
y -9.70762 8.05155 -1.65606
z -4.50754 5.13947 0.63193
μ [Debye] 4.50838

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3159.75270428 Eh
Dispersion correction -0.0043269 Eh
Final Single Point Energy -3159.74719747 Eh
Nuclear Repulsion 452.81456557 Eh
Zero point vibrational energy 0.04025249 Eh
Total enthalpy -3159.69874655 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00797464 Eh
Rotational entropy 0.01321194 Eh
Translational entropy 0.01954518 Eh
Final entropy 0.04073176 Eh
Final Gibbs free energy -3159.73947832 Eh

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