GENERAL INFO

Title: cis_NdO(OH)2(NO3)2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193885
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 N8 2.847704
Nd1 N9 2.847373
Nd1 O5 2.431787
Nd1 O3 2.428286
Nd1 O2 2.423871
Nd1 O6 2.420864
Nd1 O12 2.133429
Nd1 O7 2.072818
Nd1 O4 2.057313
O2 N9 1.275910
O3 N9 1.274804
O4 H14 0.959833
O5 N8 1.274092
O6 N8 1.276763
O7 H13 0.965187
N8 O11 1.220655
N9 O10 1.220742

Total SCF energy

Value Units
Total Energy -10593.75203877 Eh
Nuclear Repulsion 1697.47839103 Eh
Electronic Energy -12291.23042980 Eh
One Electron Energy -17787.96660645 Eh
Two Electron Energy 5496.73617665 Eh
Potential Energy -21824.00332765 Eh
Kinetic Energy 11230.25128888 Eh
Virial Ratio 1.94332280
MP2 Energy -10597.09792664 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 4.61731 -6.02780 -1.41048
y -1.98249 1.07575 -0.90673
z -0.06525 -0.03117 -0.09643
μ [Debye] 4.26911

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -10593.75203877 Eh
Nuclear Repulsion 1697.47839103 Eh
<S^2> 3.765 (expected value: 3.75)
MP2 Energy -10597.09792664 Eh

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