Ce(eta2-O2)(NO3)2

Title:	Ce(eta2-O2)(NO3)2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193897
Program:	Orca 4.0.1 - RELEASE
Author:	Bandeira, Nuno
Formula:	CeN2O8
Calculation type:	Geometry optimization
Method:	RI-MP2

JOB |

Atomic coordinates [Å]

11
Ce(eta2-O2)(NO3)2
Ce	0.000000	-0.000000	-0.004243
O	-1.086434	-1.912086	1.321901
O	1.086434	-1.912086	1.321901
O	-1.086434	1.912086	1.321901
O	1.086434	1.912086	1.321902
O	0.763180	0.000000	-1.997767
O	-0.763181	0.000000	-1.997766
N	-0.000000	2.457676	1.708841
N	0.000000	-2.457676	1.708841
O	-0.000000	3.453870	2.416729
O	0.000000	-3.453870	2.416730

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

MOLECULAR INFO


Multiplicity	2
Charge	-1

Bond distances

Atom1	Atom2	Distance
Ce1	O5	2.568087
Ce1	O3	2.568087
Ce1	O2	2.568087
Ce1	O4	2.568087
Ce1	O6	2.134615
Ce1	O7	2.134615
O2	N9	1.275825
O3	N9	1.275825
O4	N8	1.275825
O5	N8	1.275825
O6	O7	1.526361
N8	O10	1.222092
N9	O11	1.222092

Total SCF energy

	Value	Units
Total Energy	-9728.06114221	Eh
Nuclear Repulsion	1382.19683192	Eh
Electronic Energy	-11110.25797413	Eh
One Electron Energy	-15996.82850649	Eh
Two Electron Energy	4886.57053236	Eh
Potential Energy	-20002.36879528	Eh
Kinetic Energy	10274.30765307	Eh
Virial Ratio	1.94683374
MP2 Energy	-9731.10851645	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00000	0.00000	0.00000
y	0.00000	-0.00000	-0.00000
z	11.26348	-10.57331	0.69017
μ [Debye]			1.75427

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-9728.06114221	Eh
Nuclear Repulsion	1382.19683192	Eh
<S^2>	0.751	(expected value: 0.75)
MP2 Energy	-9731.10851645	Eh

Report data

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