GENERAL INFO

Title: Nd(eta2-O2)(NO3)2_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193882
Program: Orca 4.0.0.2 - 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 6
Charge -1

Bond distances

Atom1 Atom2 Distance
Nd1 O2 2.480322
Nd1 O5 2.479238
Nd1 O4 2.453810
Nd1 O3 2.453293
Nd1 O6 2.329351
Nd1 O7 2.328231
O2 N9 1.275101
O3 N9 1.279595
O4 N8 1.279694
O5 N8 1.275127
O6 O7 1.352935
N8 O10 1.219788
N9 O11 1.219844

Total SCF energy

Value Units
Total Energy -10517.64577094 Eh
Nuclear Repulsion 1401.35375713 Eh
Electronic Energy -11918.99952807 Eh
One Electron Energy -17105.29791876 Eh
Two Electron Energy 5186.29839069 Eh
Potential Energy -21672.08564229 Eh
Kinetic Energy 11154.43987134 Eh
Virial Ratio 1.94291115
MP2 Energy -10520.6066737 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -0.20699 0.20566 -0.00133
y 0.00216 -0.00603 -0.00387
z -7.63497 7.81335 0.17838
μ [Debye] 0.45352

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -10517.64577094 Eh
Nuclear Repulsion 1401.35375713 Eh
<S^2> 8.787 (expected value: 8.75)
MP2 Energy -10520.6066737 Eh

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