GENERAL INFO

Title: Nd(eta2-O2)(H2O)(NO3)2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193887
Program: Orca 4.0.1.2 - RELEASE
Author: Bandeira, Nuno
Formula: H2N2NdO9
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 O12 2.666129
Nd1 O6 2.604675
Nd1 O3 2.579592
Nd1 O2 2.519457
Nd1 O5 2.486734
Nd1 O7 2.115976
Nd1 O4 2.102882
O2 N9 1.285318
O3 N9 1.263275
O4 O7 1.526006
O5 N8 1.273874
O6 N8 1.275302
N8 O11 1.221730
N9 O10 1.223068
O12 H13 0.968780
O12 H14 0.968473

Total SCF energy

Value Units
Total Energy -10593.84297704 Eh
Nuclear Repulsion 1628.90311250 Eh
Electronic Energy -12222.74608954 Eh
One Electron Energy -17668.80649686 Eh
Two Electron Energy 5446.06040732 Eh
Potential Energy -21824.08916977 Eh
Kinetic Energy 11230.24619274 Eh
Virial Ratio 1.94333132
MP2 Energy -10597.11514053 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -1.10553 0.66181 -0.44372
y -2.57784 1.69915 -0.87870
z -12.71396 11.09303 -1.62093
μ [Debye] 4.82032

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -10593.84297704 Eh
Nuclear Repulsion 1628.9031125 Eh
<S^2> 3.754 (expected value: 3.75)
MP2 Energy -10597.11514053 Eh

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