GENERAL INFO

Title: Se_35_P_1_35_O_P_1_35_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488104
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H3OPSe
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
Se1 H4 1.497143
Se1 O3 1.626942
Se1 P2 2.361660
P2 H6 1.418201
P2 H5 1.413431

Total SCF energy

Value Units
Total Energy -2818.19129313 Eh
Nuclear Repulsion 266.09919826 Eh
Electronic Energy -3084.29049139 Eh
One Electron Energy -4449.85341370 Eh
Two Electron Energy 1365.56292232 Eh
Potential Energy -5633.82625468 Eh
Kinetic Energy 2815.63496155 Eh
Virial Ratio 2.00090791

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.97696 6.15759 -0.81937
y -1.25461 2.61147 1.35686
z 3.46203 -3.26173 0.20029
μ [Debye] 4.06095

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2818.19129313 Eh
Dispersion correction -0.00232676 Eh
Final Single Point Energy -2818.18297242 Eh
Nuclear Repulsion 266.09919826 Eh
Zero point vibrational energy 0.02995753 Eh
Total enthalpy -2818.14715126 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00365677 Eh
Rotational entropy 0.01205522 Eh
Translational entropy 0.01923141 Eh
Final entropy 0.03494341 Eh
Final Gibbs free energy -2818.18209467 Eh

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