GENERAL INFO

Title: CeO(NO3)3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193896
Program: Orca 4.0.1 - RELEASE
Author: Bandeira, Nuno
Formula: CeN3O10
Calculation type: Geometry optimization
Method: RI-MP2

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
Ce1 O5 2.571191
Ce1 O7 2.477999
Ce1 O2 2.477965
Ce1 O3 2.451991
Ce1 O6 2.451971
Ce1 O4 2.420652
Ce1 O8 1.839405
O2 N11 1.274326
O3 N11 1.281653
O4 N9 1.289108
O5 N9 1.267498
O6 N10 1.281678
O7 N10 1.274305
N9 O12 1.218188
N10 O14 1.217428
N11 O13 1.217432

Total SCF energy

Value Units
Total Energy -9932.52724464 Eh
Nuclear Repulsion 1934.03951379 Eh
Electronic Energy -11866.56675843 Eh
One Electron Energy -17364.74017091 Eh
Two Electron Energy 5498.17341248 Eh
Potential Energy -20410.81555471 Eh
Kinetic Energy 10478.28831007 Eh
Virial Ratio 1.94791506
MP2 Energy -9936.3451019 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 8.24802 -8.26302 -0.01500
y -2.83237 2.91100 0.07862
z 7.73881 -7.94191 -0.20310
μ [Debye] 0.55487

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -9932.52724464 Eh
Nuclear Repulsion 1934.03951379 Eh
MP2 Energy -9936.3451019 Eh

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