GENERAL INFO

Title: Nd(eta2-O2)(NO3)2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193881
Program: Orca 4.0.1 - RELEASE
Author: Bandeira, Nuno
Formula: N2NdO8
Calculation type: Geometry optimization
Method: RI-MP2 mp2

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 4
Charge -1

Bond distances

Atom1 Atom2 Distance
Nd1 O5 2.547383
Nd1 O2 2.519753
Nd1 O3 2.496746
Nd1 O4 2.464319
Nd1 O7 2.101509
Nd1 O6 2.100450
O2 N9 1.277006
O3 N9 1.275505
O4 N8 1.283771
O5 N8 1.269370
O6 O7 1.522042
N8 O10 1.221302
N9 O11 1.221253

Total SCF energy

Value Units
Total Energy -10517.67150151 Eh
Nuclear Repulsion 1428.02382235 Eh
Electronic Energy -11945.69532386 Eh
One Electron Energy -17161.32647549 Eh
Two Electron Energy 5215.63115163 Eh
Potential Energy -21672.32148523 Eh
Kinetic Energy 11154.64998372 Eh
Virial Ratio 1.94289570
MP2 Energy -10520.67310366 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -0.75999 0.83268 0.07269
y -1.98453 2.52192 0.53739
z -9.32842 8.39333 -0.93509
μ [Debye] 2.74756

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -10517.67150151 Eh
Nuclear Repulsion 1428.02382235 Eh
<S^2> 3.754 (expected value: 3.75)
MP2 Energy -10520.67310366 Eh

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