GENERAL INFO

Title: Se_36_R_1_36_R_1_36_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488119
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4P2Se
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
P1 Se2 2.356892
P1 H4 1.415565
P1 H5 1.418115
Se2 P3 2.065191
P3 H6 1.407512
P3 H7 1.407183

Total SCF energy

Value Units
Total Energy -3083.91618041 Eh
Nuclear Repulsion 333.98216652 Eh
Electronic Energy -3417.89834693 Eh
One Electron Energy -4924.14774507 Eh
Two Electron Energy 1506.24939814 Eh
Potential Energy -6165.32497672 Eh
Kinetic Energy 3081.40879630 Eh
Virial Ratio 2.00081371

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 1.17218 0.20333 1.37552
y -1.92313 1.76959 -0.15354
z -8.21984 6.54595 -1.67389
μ [Debye] 5.52075

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3083.91618041 Eh
Dispersion correction -0.00322062 Eh
Final Single Point Energy -3083.91203722 Eh
Nuclear Repulsion 333.98216652 Eh
Zero point vibrational energy 0.03653979 Eh
Total enthalpy -3083.86846415 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00566397 Eh
Rotational entropy 0.01271163 Eh
Translational entropy 0.01939689 Eh
Final entropy 0.03777248 Eh
Final Gibbs free energy -3083.90623664 Eh

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