GENERAL INFO

Title: PrO(NO3)3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193895
Program: Orca 4.0.0.2 - RELEASE
Author: Bandeira, Nuno
Formula: N3O10Pr
Calculation type: Geometry optimization
Method: RI-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 N10 2.867719
Pr1 N11 2.866441
Pr1 O5 2.521955
Pr1 O7 2.456170
Pr1 O2 2.455538
Pr1 O6 2.431974
Pr1 O3 2.430521
Pr1 O4 2.412342
Pr1 O8 1.823382
O2 N11 1.275291
O3 N11 1.280208
O4 N9 1.286616
O5 N9 1.270447
O6 N10 1.280388
O7 N10 1.275346
N9 O12 1.217611
N10 O14 1.218127
N11 O13 1.217992

Total SCF energy

Value Units
Total Energy -10321.96392279 Eh
Nuclear Repulsion 1952.83193202 Eh
Electronic Energy -12274.79585481 Eh
One Electron Energy -17930.19632147 Eh
Two Electron Energy 5655.40046666 Eh
Potential Energy -21233.45850711 Eh
Kinetic Energy 10911.49458432 Eh
Virial Ratio 1.94597159
MP2 Energy -10325.75619324 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 8.09394 -8.33548 -0.24153
y -2.61218 2.66369 0.05152
z 7.21305 -7.37553 -0.16248
μ [Debye] 0.75141

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -10321.96392279 Eh
Nuclear Repulsion 1952.83193202 Eh
<S^2> 0.757 (expected value: 0.75)
MP2 Energy -10325.75619324 Eh

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