GENERAL INFO

Title: Nd(eta2-O2H)(OH)(NO3)2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193884
Program: Orca 4.0.0.2 - RELEASE
Author: Bandeira, Nuno
Formula: H2N2NdO9
Calculation type: Geometry optimization Minimum
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 O4 2.531622
Nd1 O3 2.494301
Nd1 O5 2.488251
Nd1 O2 2.487124
Nd1 O7 2.474054
Nd1 O6 2.225650
Nd1 O12 2.127124
O2 N9 1.277224
O3 N9 1.273529
O4 N8 1.274502
O5 N8 1.274953
O6 O7 1.478494
O7 H14 0.972160
N8 O10 1.222878
N9 O11 1.222053
O12 H13 0.959256

Total SCF energy

Value Units
Total Energy -10593.89783682 Eh
Nuclear Repulsion 1628.19952145 Eh
Electronic Energy -12222.09735827 Eh
One Electron Energy -17666.82421650 Eh
Two Electron Energy 5444.72685824 Eh
Potential Energy -21824.47538446 Eh
Kinetic Energy 11230.57754764 Eh
Virial Ratio 1.94330837
MP2 Energy -10597.14102218 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -4.75947 4.66150 -0.09796
y -4.59541 5.24902 0.65361
z -4.46141 4.65323 0.19182
μ [Debye] 1.74922

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -10593.89783682 Eh
Nuclear Repulsion 1628.19952145 Eh
Zero point vibrational energy 0.06114515 Eh
<S^2> 3.753 (expected value: 3.75)
MP2 Energy -10597.14102218 Eh

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