GENERAL INFO

Title: CeO2(NO3)2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193900
Program: Orca 4.0.1 - RELEASE
Author: Bandeira, Nuno
Formula: CeN2O8
Calculation type: Geometry optimization Minimum
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 O3 2.506289
Ce1 O5 2.505814
Ce1 O4 2.491919
Ce1 O2 2.491722
Ce1 O6 2.205808
Ce1 O7 1.845024
O2 N9 1.279114
O3 N9 1.272869
O4 N8 1.279161
O5 N8 1.272925
N8 O10 1.220414
N9 O11 1.220466

Total SCF energy

Value Units
Total Energy -9728.07894039 Eh
Nuclear Repulsion 1380.73202953 Eh
Electronic Energy -11108.81096992 Eh
One Electron Energy -15978.24659608 Eh
Two Electron Energy 4869.43562616 Eh
Potential Energy -20001.71301411 Eh
Kinetic Energy 10273.63407372 Eh
Virial Ratio 1.94689755
MP2 Energy -9731.17342149 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -10.78699 10.55130 -0.23569
y 0.00279 0.00005 0.00284
z -0.55793 0.32416 -0.23377
μ [Debye] 0.84380

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -9728.07894039 Eh
Nuclear Repulsion 1380.73202953 Eh
Zero point vibrational energy 0.03600691 Eh
<S^2> 0.759 (expected value: 0.75)
MP2 Energy -9731.17342149 Eh

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