GENERAL INFO

Title: PrO2(NO3)2_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193890
Program: Orca 4.0.0.2 - RELEASE
Author: Bandeira, Nuno
Formula: N2O8Pr
Calculation type: Geometry optimization
Method: RI-MP2 UHF mp2

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 3
Charge -1

Bond distances

Atom1 Atom2 Distance
Pr1 O3 2.488259
Pr1 O4 2.487265
Pr1 O2 2.455678
Pr1 O5 2.455583
Pr1 O7 2.196177
Pr1 O6 1.827582
O2 N9 1.281225
O3 N9 1.270680
O4 N8 1.270943
O5 N8 1.280880
N8 O10 1.220860
N9 O11 1.220783

Total SCF energy

Value Units
Total Energy -10117.50597065 Eh
Nuclear Repulsion 1422.62355421 Eh
Electronic Energy -11540.12952486 Eh
One Electron Energy -16591.12662296 Eh
Two Electron Energy 5050.99709810 Eh
Potential Energy -20825.00470111 Eh
Kinetic Energy 10707.49873046 Eh
Virial Ratio 1.94489911
MP2 Energy -10120.59280977 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.25705 -0.22099 0.03606
y 0.71910 -0.63805 0.08106
z -9.94152 9.95262 0.01110
μ [Debye] 0.22726

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -10117.50597065 Eh
Nuclear Repulsion 1422.62355421 Eh
<S^2> 2.012 (expected value: 2)
MP2 Energy -10120.59280977 Eh

Report data Creative Commons License
This HTML file Creative Commons License