GENERAL INFO

Title: Ce(OH)(NO3)3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193899
Program: Orca 4.0.1 - RELEASE
Author: Bandeira, Nuno
Formula: HCeN3O10
Calculation type: Geometry optimization
Method: RI-MP2

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge -1

Bond distances

Atom1 Atom2 Distance
Ce1 O5 2.560927
Ce1 O7 2.541358
Ce1 O2 2.535269
Ce1 O3 2.485840
Ce1 O6 2.483716
Ce1 O4 2.469469
Ce1 O8 2.139925
O2 N11 1.270935
O3 N11 1.283143
O4 N9 1.285188
O5 N9 1.268551
O6 N10 1.283630
O7 N10 1.270514
O8 H15 0.959747
N9 O12 1.219826
N10 O14 1.219896
N11 O13 1.219973

Total SCF energy

Value Units
Total Energy -9933.14520932 Eh
Nuclear Repulsion 1908.58292153 Eh
Electronic Energy -11841.72813085 Eh
One Electron Energy -17328.02418374 Eh
Two Electron Energy 5486.29605289 Eh
Potential Energy -20411.66007593 Eh
Kinetic Energy 10478.51486661 Eh
Virial Ratio 1.94795353
MP2 Energy -9936.88110516 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 4.35770 -5.19929 -0.84159
y -1.78196 2.06559 0.28363
z 4.77759 -5.54219 -0.76460
μ [Debye] 2.97872

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -9933.14520932 Eh
Nuclear Repulsion 1908.58292153 Eh
<S^2> 0.751 (expected value: 0.75)
MP2 Energy -9936.88110516 Eh

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