GENERAL INFO

Title: PrO(OH)(NO3)2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193893
Program: Orca 4.0.1 - RELEASE
Author: Bandeira, Nuno
Formula: HN2O8Pr
Calculation type: Geometry optimization Minimum
Method: RI-MP2 mp2

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 2
Charge -1

Bond distances

Atom1 Atom2 Distance
Pr1 O3 2.495505
Pr1 O5 2.492514
Pr1 O6 2.465573
Pr1 O2 2.464724
Pr1 O7 2.126791
Pr1 O4 1.834652
O2 N9 1.279822
O3 N9 1.269886
O5 N8 1.270907
O6 N8 1.278679
O7 H12 0.959514
N8 O11 1.222514
N9 O10 1.222445

Total SCF energy

Value Units
Total Energy -10118.19440176 Eh
Nuclear Repulsion 1427.10860397 Eh
Electronic Energy -11545.30300573 Eh
One Electron Energy -16601.68563652 Eh
Two Electron Energy 5056.38263080 Eh
Potential Energy -20826.28339071 Eh
Kinetic Energy 10708.08898895 Eh
Virial Ratio 1.94491131
MP2 Energy -10121.30248144 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.05463 -1.11155 -1.05692
y -8.29766 8.68503 0.38737
z -0.37888 0.40138 0.02251
μ [Debye] 2.86180

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -10118.19440176 Eh
Final Single Point Energy -10121.30434754
Nuclear Repulsion 1427.10860397 Eh
Zero point vibrational energy 0.04617793 Eh
<S^2> 0.755 (expected value: 0.75)
MP2 Energy -10121.30248144 Eh
Total enthalpy -10121.24362149 Eh
Final Gibbs free energy -10121.29903708 Eh

Report data Creative Commons License
This HTML file Creative Commons License